(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C33H31ClF2N6O3 — CID 146188199

IUPAC(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)c2cccc(C#N)c2)C=CC=CC1Cl
InChIInChI=1S/C33H31ClF2N6O3/c1-32(13-3-2-7-26(32)34)29(30(44)40-23-10-14-33(35,36)15-11-23)41(24-6-4-5-21(17-24)19-37)31(45)25-8-9-28(43)42(25)27-18-22(20-38)12-16-39-27/h2-7,12-13,16-18,23,25-26,29H,8-11,14-15H2,1H3,(H,40,44)/t25-,26?,29+,32?/m0/s1
InChIKeyQYMOYBYOHLKDBC-CVBXWNHRSA-N
MW633.10 g/mol
LogP5.16
Rot. Bonds7

About (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 146188199) has the molecular formula C33H31ClF2N6O3 and a molecular weight of 633.10 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID146188199
Molecular FormulaC33H31ClF2N6O3
Molecular Weight633.10 g/mol
Exact Mass632.21
IUPAC Name(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)c2cccc(C#N)c2)C=CC=CC1Cl
InChIInChI=1S/C33H31ClF2N6O3/c1-32(13-3-2-7-26(32)34)29(30(44)40-23-10-14-33(35,36)15-11-23)41(24-6-4-5-21(17-24)19-37)31(45)25-8-9-28(43)42(25)27-18-22(20-38)12-16-39-27/h2-7,12-13,16-18,23,25-26,29H,8-11,14-15H2,1H3,(H,40,44)/t25-,26?,29+,32?/m0/s1
InChIKeyQYMOYBYOHLKDBC-CVBXWNHRSA-N
XLogP5.16
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 146188199) is (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is CC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)c2cccc(C#N)c2)C=CC=CC1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QYMOYBYOHLKDBC-CVBXWNHRSA-N. The full InChI is InChI=1S/C33H31ClF2N6O3/c1-32(13-3-2-7-26(32)34)29(30(44)40-23-10-14-33(35,36)15-11-23)41(24-6-4-5-21(17-24)19-37)31(45)25-8-9-28(43)42(25)27-18-22(20-38)12-16-39-27/h2-7,12-13,16-18,23,25-26,29H,8-11,14-15H2,1H3,(H,40,44)/t25-,26?,29+,32?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 633.10 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 146188199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).