(2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C29H26ClF3N6O3 — CID 135233002

About (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 135233002) has the molecular formula C29H26ClF3N6O3 and a molecular weight of 599.01 g/mol. Its IUPAC name is (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 135233002
• Molecular Formula: C29H26ClF3N6O3
• Molecular Weight: 599.01 g/mol
• Exact Mass: 598.17
• IUPAC Name: (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: C=C(/C=C\C=C/CCl)C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cncc(F)c1
• InChI: InChI=1S/C29H26ClF3N6O3/c1-18(5-3-2-4-9-30)26(27(41)37-21-13-29(32,33)14-21)38(22-12-20(31)16-35-17-22)28(42)23-6-7-25(40)39(23)24-11-19(15-34)8-10-36-24/h2-5,8,10-12,16-17,21,23,26H,1,6-7,9,13-14H2,(H,37,41)/b4-2-,5-3-/t23-,26?/m0/s1
• InChIKey: XKXJVWDZPXGJAN-KUXHSQEUSA-N
• XLogP: 4.21
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 135233002) is (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is C=C(/C=C\C=C/CCl)C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cncc(F)c1.

What is the InChIKey of (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is XKXJVWDZPXGJAN-KUXHSQEUSA-N. The full InChI is InChI=1S/C29H26ClF3N6O3/c1-18(5-3-2-4-9-30)26(27(41)37-21-13-29(32,33)14-21)38(22-12-20(31)16-35-17-22)28(42)23-6-7-25(40)39(23)24-11-19(15-34)8-10-36-24/h2-5,8,10-12,16-17,21,23,26H,1,6-7,9,13-14H2,(H,37,41)/b4-2-,5-3-/t23-,26?/m0/s1.

What are the key properties of (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 599.01 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135233002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).