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

IUPACN-[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
InChIInChI=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-
InChIKeyWNGPIGQWUGQGMB-CKMMMSISSA-N
MW607.66 g/mol
LogP6.80
Rot. Bonds10

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 NameN-[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 CID144803904
Molecular FormulaC35H31F2N5O3
Molecular Weight607.66 g/mol
Exact Mass607.24
IUPAC NameN-[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
InChIInChI=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-
InChIKeyWNGPIGQWUGQGMB-CKMMMSISSA-N
XLogP6.80
TPSA103.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).