(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide

C32H28ClF2N7O3 — CID 71656480

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc3cn[nH]c23)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C32H28ClF2N7O3/c33-23-6-2-1-5-22(23)29(30(44)39-21-10-13-32(34,35)14-11-21)42(24-7-3-4-20-18-38-40-28(20)24)31(45)25-8-9-27(43)41(25)26-16-19(17-36)12-15-37-26/h1-7,12,15-16,18,21,25,29H,8-11,13-14H2,(H,38,40)(H,39,44)/t25-,29-/m0/s1
InChIKeyXNWUIVIZPHKIDU-SVEHJYQDSA-N
MW632.07 g/mol
LogP5.45
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656480) has the molecular formula C32H28ClF2N7O3 and a molecular weight of 632.07 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID71656480
Molecular FormulaC32H28ClF2N7O3
Molecular Weight632.07 g/mol
Exact Mass631.19
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc3cn[nH]c23)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C32H28ClF2N7O3/c33-23-6-2-1-5-22(23)29(30(44)39-21-10-13-32(34,35)14-11-21)42(24-7-3-4-20-18-38-40-28(20)24)31(45)25-8-9-27(43)41(25)26-16-19(17-36)12-15-37-26/h1-7,12,15-16,18,21,25,29H,8-11,13-14H2,(H,38,40)(H,39,44)/t25-,29-/m0/s1
InChIKeyXNWUIVIZPHKIDU-SVEHJYQDSA-N
XLogP5.45
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide (CID 71656480) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc3cn[nH]c23)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XNWUIVIZPHKIDU-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H28ClF2N7O3/c33-23-6-2-1-5-22(23)29(30(44)39-21-10-13-32(34,35)14-11-21)42(24-7-3-4-20-18-38-40-28(20)24)31(45)25-8-9-27(43)41(25)26-16-19(17-36)12-15-37-26/h1-7,12,15-16,18,21,25,29H,8-11,13-14H2,(H,38,40)(H,39,44)/t25-,29-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-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 (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).