N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C29H32ClFN4O4 — CID 166167279

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166167279) has the molecular formula C29H32ClFN4O4 and a molecular weight of 555.05 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• PubChem CID: 166167279
• Molecular Formula: C29H32ClFN4O4
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• SMILES: COc1ncc(-c2cc(F)cc(-c3ccc(N(C=O)/C=C\N(C)C)c(Cl)c3)c2O)cc1N1CC(O)C(C)(C)C1
• InChI: InChI=1S/C29H32ClFN4O4/c1-29(2)16-35(15-26(29)37)25-11-19(14-32-28(25)39-5)22-13-20(31)12-21(27(22)38)18-6-7-24(23(30)10-18)34(17-36)9-8-33(3)4/h6-14,17,26,37-38H,15-16H2,1-5H3/b9-8-
• InChIKey: FRSDHRCJCFSVRH-HJWRWDBZSA-N
• XLogP: 5.12
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166167279) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is COc1ncc(-c2cc(F)cc(-c3ccc(N(C=O)/C=C\N(C)C)c(Cl)c3)c2O)cc1N1CC(O)C(C)(C)C1.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is FRSDHRCJCFSVRH-HJWRWDBZSA-N. The full InChI is InChI=1S/C29H32ClFN4O4/c1-29(2)16-35(15-26(29)37)25-11-19(14-32-28(25)39-5)22-13-20(31)12-21(27(22)38)18-6-7-24(23(30)10-18)34(17-36)9-8-33(3)4/h6-14,17,26,37-38H,15-16H2,1-5H3/b9-8-.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 555.05 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-6-methoxy-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166167279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).