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

C30H23ClF4N4O3 — CID 149491847

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 149491847) has the molecular formula C30H23ClF4N4O3 and a molecular weight of 598.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 149491847
• Molecular Formula: C30H23ClF4N4O3
• Molecular Weight: 598.98 g/mol
• Exact Mass: 598.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)ccc2F)[C@H](C(=O)CC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C30H23ClF4N4O3/c31-21-4-2-1-3-20(21)28(25(40)11-18-14-30(34,35)15-18)39(24-13-19(32)5-6-22(24)33)29(42)23-7-8-27(41)38(23)26-12-17(16-36)9-10-37-26/h1-6,9-10,12-13,18,23,28H,7-8,11,14-15H2/t23-,28-/m0/s1
• InChIKey: ZFGDTLPPUPZZCU-FIPFOOKPSA-N
• XLogP: 6.16
• TPSA: 94.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	6.16
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)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 149491847) is (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)ccc2F)[C@H](C(=O)CC2CC(F)(F)C2)c2ccccc2Cl)c1.

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

The InChIKey is ZFGDTLPPUPZZCU-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H23ClF4N4O3/c31-21-4-2-1-3-20(21)28(25(40)11-18-14-30(34,35)15-18)39(24-13-19(32)5-6-22(24)33)29(42)23-7-8-27(41)38(23)26-12-17(16-36)9-10-37-26/h1-6,9-10,12-13,18,23,28H,7-8,11,14-15H2/t23-,28-/m0/s1.

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 598.98 g/mol, XLogP of 6.16, 8 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)-3-(3,3-difluorocyclobutyl)-2-oxopropyl]-1-(4-cyano-2-pyridinyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 149491847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).