(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide

C31H28ClF3N6O5S — CID 137435647

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C31H28ClF3N6O5S/c1-39(2)47(45,46)22-13-19(33)12-21(14-22)40(30(44)25-7-8-27(42)41(25)26-11-18(17-36)9-10-37-26)28(23-5-3-4-6-24(23)32)29(43)38-20-15-31(34,35)16-20/h3-6,9-14,20,25,28H,7-8,15-16H2,1-2H3,(H,38,43)/t25-,28-/m0/s1
InChIKeyZCAYRCOLELBQMQ-LSYYVWMOSA-N
MW689.12 g/mol
LogP4.18
Rot. Bonds9

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 137435647) has the molecular formula C31H28ClF3N6O5S and a molecular weight of 689.12 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID137435647
Molecular FormulaC31H28ClF3N6O5S
Molecular Weight689.12 g/mol
Exact Mass688.15
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C31H28ClF3N6O5S/c1-39(2)47(45,46)22-13-19(33)12-21(14-22)40(30(44)25-7-8-27(42)41(25)26-11-18(17-36)9-10-37-26)28(23-5-3-4-6-24(23)32)29(43)38-20-15-31(34,35)16-20/h3-6,9-14,20,25,28H,7-8,15-16H2,1-2H3,(H,38,43)/t25-,28-/m0/s1
InChIKeyZCAYRCOLELBQMQ-LSYYVWMOSA-N
XLogP4.18
TPSA143.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.12
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-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-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide (CID 137435647) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide is CN(C)S(=O)(=O)c1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZCAYRCOLELBQMQ-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H28ClF3N6O5S/c1-39(2)47(45,46)22-13-19(33)12-21(14-22)40(30(44)25-7-8-27(42)41(25)26-11-18(17-36)9-10-37-26)28(23-5-3-4-6-24(23)32)29(43)38-20-15-31(34,35)16-20/h3-6,9-14,20,25,28H,7-8,15-16H2,1-2H3,(H,38,43)/t25-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 689.12 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(dimethylsulfamoyl)-5-fluorophenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 137435647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).