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

C30H27ClF2N6O5S — CID 71656372

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656372) has the molecular formula C30H27ClF2N6O5S and a molecular weight of 657.10 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-(methanesulfonamido)phenyl]-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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 71656372
• Molecular Formula: C30H27ClF2N6O5S
• Molecular Weight: 657.10 g/mol
• Exact Mass: 656.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)Nc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C30H27ClF2N6O5S/c1-45(43,44)37-19-5-4-6-21(14-19)38(29(42)24-9-10-26(40)39(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(41)36-20-15-30(32,33)16-20/h2-8,11-14,20,24,27,37H,9-10,15-16H2,1H3,(H,36,41)/t24-,27-/m0/s1
• InChIKey: PDXIYNMEIVGTEM-IGKIAQTJSA-N
• XLogP: 4.16
• TPSA: 152.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.10
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)phenyl]-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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 71656372) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(methanesulfonamido)phenyl]-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-(methanesulfonamido)phenyl]-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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide is CS(=O)(=O)Nc1cccc(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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is PDXIYNMEIVGTEM-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H27ClF2N6O5S/c1-45(43,44)37-19-5-4-6-21(14-19)38(29(42)24-9-10-26(40)39(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(41)36-20-15-30(32,33)16-20/h2-8,11-14,20,24,27,37H,9-10,15-16H2,1H3,(H,36,41)/t24-,27-/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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 657.10 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 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-(methanesulfonamido)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).