N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide

C32H28ClF2N7O3 — CID 123630742

About N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide

N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123630742) has the molecular formula C32H28ClF2N7O3 and a molecular weight of 632.07 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123630742
• Molecular Formula: C32H28ClF2N7O3
• Molecular Weight: 632.07 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2ccc3cn[nH]c3c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
• InChI: InChI=1S/C32H28ClF2N7O3/c33-24-4-2-1-3-23(24)29(30(44)39-21-9-12-32(34,35)13-10-21)41(22-6-5-20-18-38-40-25(20)16-22)31(45)26-7-8-28(43)42(26)27-15-19(17-36)11-14-37-27/h1-6,11,14-16,18,21,26,29H,7-10,12-13H2,(H,38,40)(H,39,44)
• InChIKey: FIFSSDDXPIMKNN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 135.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide (CID 123630742) is N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2ccc3cn[nH]c3c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1.

What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is FIFSSDDXPIMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N7O3/c33-24-4-2-1-3-23(24)29(30(44)39-21-9-12-32(34,35)13-10-21)41(22-6-5-20-18-38-40-25(20)16-22)31(45)26-7-8-28(43)42(26)27-15-19(17-36)11-14-37-27/h1-6,11,14-16,18,21,26,29H,7-10,12-13H2,(H,38,40)(H,39,44).

What are the key properties of N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide?

N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 632.07 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-6-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123630742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).