(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C30H27ClF3N5O3 — CID 137435574

About (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 137435574) has the molecular formula C30H27ClF3N5O3 and a molecular weight of 598.03 g/mol. Its IUPAC name is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 137435574
• Molecular Formula: C30H27ClF3N5O3
• Molecular Weight: 598.03 g/mol
• Exact Mass: 597.18
• IUPAC Name: (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: C=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1ncccc1C#N)c1cccc(F)c1
• InChI: InChI=1S/C30H27ClF3N5O3/c1-3-4-10-23(31)18(2)26(28(41)37-21-15-30(33,34)16-21)38(22-9-5-8-20(32)14-22)29(42)24-11-12-25(40)39(24)27-19(17-35)7-6-13-36-27/h3-10,13-14,21,24,26H,2,11-12,15-16H2,1H3,(H,37,41)/b4-3-,23-10+/t24-,26-/m0/s1
• InChIKey: UMYMHWZSNWWBOW-VDIIITPCSA-N
• XLogP: 5.16
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.03
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 137435574) is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is C=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1ncccc1C#N)c1cccc(F)c1.

What is the InChIKey of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is UMYMHWZSNWWBOW-VDIIITPCSA-N. The full InChI is InChI=1S/C30H27ClF3N5O3/c1-3-4-10-23(31)18(2)26(28(41)37-21-15-30(33,34)16-21)38(22-9-5-8-20(32)14-22)29(42)24-11-12-25(40)39(24)27-19(17-35)7-6-13-36-27/h3-10,13-14,21,24,26H,2,11-12,15-16H2,1H3,(H,37,41)/b4-3-,23-10+/t24-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 598.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 137435574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).