N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

C35H31F2N5O3 — CID 144803904

About N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 144803904) has the molecular formula C35H31F2N5O3 and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 144803904
• Molecular Formula: C35H31F2N5O3
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C\C=C(\Oc1ccc(NC(=O)c2ccc(C)n(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(CN(C)C)c1
• InChI: InChI=1S/C35H31F2N5O3/c1-22-7-13-29(35(44)42(22)27-11-8-25(36)9-12-27)34(43)40-26-10-14-31(30(37)20-26)45-32(15-17-38)33-28(16-18-39-33)24-6-4-5-23(19-24)21-41(2)3/h4-20,38-39H,21H2,1-3H3,(H,40,43)/b32-15+,38-17-
• InChIKey: WNGPIGQWUGQGMB-CKMMMSISSA-N
• XLogP: 6.80
• TPSA: 103.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 144803904) is N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is [H]/N=C\C=C(\Oc1ccc(NC(=O)c2ccc(C)n(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(CN(C)C)c1.

What is the InChIKey of N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is WNGPIGQWUGQGMB-CKMMMSISSA-N. The full InChI is InChI=1S/C35H31F2N5O3/c1-22-7-13-29(35(44)42(22)27-11-8-25(36)9-12-27)34(43)40-26-10-14-31(30(37)20-26)45-32(15-17-38)33-28(16-18-39-33)24-6-4-5-23(19-24)21-41(2)3/h4-20,38-39H,21H2,1-3H3,(H,40,43)/b32-15+,38-17-.

What are the key properties of N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 607.66 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-1-[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 144803904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).