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

C33H28ClF3N6O4 — CID 126641345

About (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 126641345) has the molecular formula C33H28ClF3N6O4 and a molecular weight of 665.07 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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 126641345
• Molecular Formula: C33H28ClF3N6O4
• Molecular Weight: 665.07 g/mol
• Exact Mass: 664.18
• IUPAC Name: (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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)N1c1cc(C#N)ccn1)c1cc(F)cc(-c2cnco2)c1
• InChI: InChI=1S/C33H28ClF3N6O4/c1-3-4-5-25(34)19(2)30(31(45)41-23-14-33(36,37)15-23)42(24-12-21(11-22(35)13-24)27-17-39-18-47-27)32(46)26-6-7-29(44)43(26)28-10-20(16-38)8-9-40-28/h3-5,8-13,17-18,23,26,30H,2,6-7,14-15H2,1H3,(H,41,45)/b4-3-,25-5+/t26-,30-/m0/s1
• InChIKey: ZAEHJYFKHQEIGN-HIILCUBTSA-N
• XLogP: 5.81
• TPSA: 132.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 126641345) is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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)N1c1cc(C#N)ccn1)c1cc(F)cc(-c2cnco2)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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is ZAEHJYFKHQEIGN-HIILCUBTSA-N. The full InChI is InChI=1S/C33H28ClF3N6O4/c1-3-4-5-25(34)19(2)30(31(45)41-23-14-33(36,37)15-23)42(24-12-21(11-22(35)13-24)27-17-39-18-47-27)32(46)26-6-7-29(44)43(26)28-10-20(16-38)8-9-40-28/h3-5,8-13,17-18,23,26,30H,2,6-7,14-15H2,1H3,(H,41,45)/b4-3-,25-5+/t26-,30-/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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 665.07 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 126641345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).