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CAS 1060802-93-8 6-TRIFLUOROMETHYL-1H-PYRROLO[2,3-B]PYRIDINE molecular structure lightbox
CAS RN: 1060802-93-8

6-TRIFLUOROMETHYL-1H-PYRROLO[2,3-B]PYRIDINE

  • Product code: SSC-007751
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1060802-93-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1060802-93-8 / 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine | MFCD06659669 | 6-(TRIFLUOROMETHYL)-7-AZAINDOLE

Standard CAS: 1060802-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060802-93-8
Multi CAS
No
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
C1=CC(=NC2=C1C=CN2)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-3-4-12-7(5)13-6/h1-4H,(H,12,13)
InChIKey
FGVVPECRYQTHBY-UHFFFAOYSA-N
Synonyms
6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine MFCD06659669 6-(TRIFLUOROMETHYL)-7-AZAINDOLE SCHEMBL698937 6-TRIFLUOROMETHYL-1H-PYRROLO[2,3-B]PYRIDINE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.1
TPSA
28.68

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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