1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

C31H28F4N4O4 — CID 164590438

IUPAC1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(F)ccc1CN(C)CNn1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C=O
InChIInChI=1S/C31H28F4N4O4/c1-19-10-22(32)9-8-21(19)14-38(2)18-37-39-15-25(31(42)36-13-24-26(34)11-23(33)12-27(24)35)29(41)30(28(39)16-40)43-17-20-6-4-3-5-7-20/h3-12,15-16,37H,13-14,17-18H2,1-2H3,(H,36,42)
InChIKeyNJVGGOJFPBBPCI-UHFFFAOYSA-N
MW596.58 g/mol
LogP4.67
Rot. Bonds12

About 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 164590438) has the molecular formula C31H28F4N4O4 and a molecular weight of 596.58 g/mol. Its IUPAC name is 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID164590438
Molecular FormulaC31H28F4N4O4
Molecular Weight596.58 g/mol
Exact Mass596.20
IUPAC Name1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(F)ccc1CN(C)CNn1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C=O
InChIInChI=1S/C31H28F4N4O4/c1-19-10-22(32)9-8-21(19)14-38(2)18-37-39-15-25(31(42)36-13-24-26(34)11-23(33)12-27(24)35)29(41)30(28(39)16-40)43-17-20-6-4-3-5-7-20/h3-12,15-16,37H,13-14,17-18H2,1-2H3,(H,36,42)
InChIKeyNJVGGOJFPBBPCI-UHFFFAOYSA-N
XLogP4.67
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 163235291
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 164590637
(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928532
N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
CID 163235137
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
14-benzyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590386
N-[(2,4-difluorophenyl)methyl]-3',4',10-trimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169236735
CID 155699785
CID 155699785
2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
CID 175462067
1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 170287666
5-N-[(2,4-difluorophenyl)methyl]-2-N-methyl-1-(1-methyl-3-oxocyclobutyl)-4-oxo-3-phenylmethoxy-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 134377572

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 164590438) is 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is Cc1cc(F)ccc1CN(C)CNn1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C=O.
What is the InChIKey of 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is NJVGGOJFPBBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O4/c1-19-10-22(32)9-8-21(19)14-38(2)18-37-39-15-25(31(42)36-13-24-26(34)11-23(33)12-27(24)35)29(41)30(28(39)16-40)43-17-20-6-4-3-5-7-20/h3-12,15-16,37H,13-14,17-18H2,1-2H3,(H,36,42).
What are the key properties of 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?
1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-fluoro-2-methylphenyl)methyl-methylamino]methylamino]-6-formyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 164590438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).