CWHKIXSOQWSPOU-TUHAHVOMSA-N

Name: CWHKIXSOQWSPOU-TUHAHVOMSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₁H₃₃F₄N₃O — CID 162578878

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

SMILESN#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1

InChIInChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1

InChIKeyCWHKIXSOQWSPOU-TUHAHVOMSA-N

MW539.62 g/mol

LogP6.52

Rot. Bonds8

About CWHKIXSOQWSPOU-TUHAHVOMSA-N

CWHKIXSOQWSPOU-TUHAHVOMSA-N (PubChem CID 162578878) has the molecular formula C₃₁H₃₃F₄N₃O and a molecular weight of 539.62 g/mol. Its IUPAC name is (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	CWHKIXSOQWSPOU-TUHAHVOMSA-N
PubChem CID	162578878
Molecular Formula	C₃₁H₃₃F₄N₃O
Molecular Weight	539.62 g/mol
Exact Mass	539.26
IUPAC Name	(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILES	N#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1
InChI	InChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1
InChIKey	CWHKIXSOQWSPOU-TUHAHVOMSA-N
XLogP	6.52
TPSA	56.13 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of CWHKIXSOQWSPOU-TUHAHVOMSA-N?

The IUPAC name of CWHKIXSOQWSPOU-TUHAHVOMSA-N (CID 162578878) is (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.

What is the SMILES notation for CWHKIXSOQWSPOU-TUHAHVOMSA-N?

The canonical SMILES for CWHKIXSOQWSPOU-TUHAHVOMSA-N is N#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1.

What is the InChIKey of CWHKIXSOQWSPOU-TUHAHVOMSA-N?

The InChIKey is CWHKIXSOQWSPOU-TUHAHVOMSA-N. The full InChI is InChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1.

What are the key properties of CWHKIXSOQWSPOU-TUHAHVOMSA-N?

CWHKIXSOQWSPOU-TUHAHVOMSA-N has a molecular weight of 539.62 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CWHKIXSOQWSPOU-TUHAHVOMSA-N is sourced from PubChem (CID 162578878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 162578878 — identifiers, structure, computed properties (public domain)

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