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

C32H27ClF3N7O3 — CID 71656677

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)c3[nH]ncc3c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C32H27ClF3N7O3/c33-23-4-2-1-3-22(23)29(30(45)40-20-7-10-32(35,36)11-8-20)42(21-14-19-17-39-41-28(19)24(34)15-21)31(46)25-5-6-27(44)43(25)26-13-18(16-37)9-12-38-26/h1-4,9,12-15,17,20,25,29H,5-8,10-11H2,(H,39,41)(H,40,45)/t25-,29-/m0/s1
InChIKeyBBRDYZKSFLDBPC-SVEHJYQDSA-N
MW650.06 g/mol
LogP5.59
Rot. Bonds7

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656677) has the molecular formula C32H27ClF3N7O3 and a molecular weight of 650.06 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-(7-fluoro-1H-indazol-5-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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID71656677
Molecular FormulaC32H27ClF3N7O3
Molecular Weight650.06 g/mol
Exact Mass649.18
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)c3[nH]ncc3c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C32H27ClF3N7O3/c33-23-4-2-1-3-22(23)29(30(45)40-20-7-10-32(35,36)11-8-20)42(21-14-19-17-39-41-28(19)24(34)15-21)31(46)25-5-6-27(44)43(25)26-13-18(16-37)9-12-38-26/h1-4,9,12-15,17,20,25,29H,5-8,10-11H2,(H,39,41)(H,40,45)/t25-,29-/m0/s1
InChIKeyBBRDYZKSFLDBPC-SVEHJYQDSA-N
XLogP5.59
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.06
LogP ≤ 55.59
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-(7-fluoro-1H-indazol-5-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-(7-fluoro-1H-indazol-5-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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide (CID 71656677) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(7-fluoro-1H-indazol-5-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-(7-fluoro-1H-indazol-5-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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)c3[nH]ncc3c2)[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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BBRDYZKSFLDBPC-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H27ClF3N7O3/c33-23-4-2-1-3-22(23)29(30(45)40-20-7-10-32(35,36)11-8-20)42(21-14-19-17-39-41-28(19)24(34)15-21)31(46)25-5-6-27(44)43(25)26-13-18(16-37)9-12-38-26/h1-4,9,12-15,17,20,25,29H,5-8,10-11H2,(H,39,41)(H,40,45)/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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 650.06 g/mol, XLogP of 5.59, 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-(7-fluoro-1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).