(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

C28H26ClF4N5O3 — CID 137435607

About (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 137435607) has the molecular formula C28H26ClF4N5O3 and a molecular weight of 591.99 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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 137435607
• Molecular Formula: C28H26ClF4N5O3
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.17
• IUPAC Name: (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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)N1c1ncccn1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H26ClF4N5O3/c1-3-4-6-21(29)16(2)24(25(40)36-19-14-28(32,33)15-19)37(20-12-17(30)11-18(31)13-20)26(41)22-7-8-23(39)38(22)27-34-9-5-10-35-27/h3-6,9-13,19,22,24H,2,7-8,14-15H2,1H3,(H,36,40)/b4-3-,21-6+/t22-,24-/m0/s1
• InChIKey: GUKFFIPXEQBSIU-NIHAFZNESA-N
• XLogP: 4.82
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	4.82
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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 137435607) is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-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)N1c1ncccn1)c1cc(F)cc(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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?

The InChIKey is GUKFFIPXEQBSIU-NIHAFZNESA-N. The full InChI is InChI=1S/C28H26ClF4N5O3/c1-3-4-6-21(29)16(2)24(25(40)36-19-14-28(32,33)15-19)37(20-12-17(30)11-18(31)13-20)26(41)22-7-8-23(39)38(22)27-34-9-5-10-35-27/h3-6,9-13,19,22,24H,2,7-8,14-15H2,1H3,(H,36,40)/b4-3-,21-6+/t22-,24-/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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 591.99 g/mol, XLogP of 4.82, 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]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137435607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).