(2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide

C34H31ClF2N4O3 — CID 166989034

About (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 166989034) has the molecular formula C34H31ClF2N4O3 and a molecular weight of 617.10 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 166989034
• Molecular Formula: C34H31ClF2N4O3
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.21
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(C3CC3)c2)[C@H](C(=O)CCC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C34H31ClF2N4O3/c35-27-7-2-1-6-26(27)32(29(42)12-8-22-18-34(36,37)19-22)40(25-5-3-4-24(17-25)23-9-10-23)33(44)28-11-13-31(43)41(28)30-16-21(20-38)14-15-39-30/h1-7,14-17,22-23,28,32H,8-13,18-19H2/t28-,32-/m0/s1
• InChIKey: HMKLPNQHPBEJLP-IUDBTDONSA-N
• XLogP: 7.15
• TPSA: 94.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 166989034) is (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(C3CC3)c2)[C@H](C(=O)CCC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HMKLPNQHPBEJLP-IUDBTDONSA-N. The full InChI is InChI=1S/C34H31ClF2N4O3/c35-27-7-2-1-6-26(27)32(29(42)12-8-22-18-34(36,37)19-22)40(25-5-3-4-24(17-25)23-9-10-23)33(44)28-11-13-31(43)41(28)30-16-21(20-38)14-15-39-30/h1-7,14-17,22-23,28,32H,8-13,18-19H2/t28-,32-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 617.10 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 166989034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).