N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C31H26ClF3N6O3 — CID 140664982

IUPACN-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC3(C2)CC(F)(F)C3)c2ccccc2Cl)c1
InChIInChI=1S/C31H26ClF3N6O3/c32-23-4-2-1-3-22(23)27(28(43)39-20-11-30(12-20)16-31(34,35)17-30)40(21-10-19(33)14-37-15-21)29(44)24-5-6-26(42)41(24)25-9-18(13-36)7-8-38-25/h1-4,7-10,14-15,20,24,27H,5-6,11-12,16-17H2,(H,39,43)/t24?,27-/m0/s1
InChIKeyBKAWHPJGTRVROO-WKDCXCOVSA-N
MW623.04 g/mol
LogP5.10
Rot. Bonds7

About N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 140664982) has the molecular formula C31H26ClF3N6O3 and a molecular weight of 623.04 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID140664982
Molecular FormulaC31H26ClF3N6O3
Molecular Weight623.04 g/mol
Exact Mass622.17
IUPAC NameN-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC3(C2)CC(F)(F)C3)c2ccccc2Cl)c1
InChIInChI=1S/C31H26ClF3N6O3/c32-23-4-2-1-3-22(23)27(28(43)39-20-11-30(12-20)16-31(34,35)17-30)40(21-10-19(33)14-37-15-21)29(44)24-5-6-26(42)41(24)25-9-18(13-36)7-8-38-25/h1-4,7-10,14-15,20,24,27H,5-6,11-12,16-17H2,(H,39,43)/t24?,27-/m0/s1
InChIKeyBKAWHPJGTRVROO-WKDCXCOVSA-N
XLogP5.10
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.04
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 140664982) is N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC3(C2)CC(F)(F)C3)c2ccccc2Cl)c1.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BKAWHPJGTRVROO-WKDCXCOVSA-N. The full InChI is InChI=1S/C31H26ClF3N6O3/c32-23-4-2-1-3-22(23)27(28(43)39-20-11-30(12-20)16-31(34,35)17-30)40(21-10-19(33)14-37-15-21)29(44)24-5-6-26(42)41(24)25-9-18(13-36)7-8-38-25/h1-4,7-10,14-15,20,24,27H,5-6,11-12,16-17H2,(H,39,43)/t24?,27-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 623.04 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)-2-[(2,2-difluorospiro[3.3]heptan-6-yl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140664982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).