methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate

C32H32FN7O4 — CID 130471141

IUPACmethyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate
SMILESC=Nn1c(C2CCN(C(=O)OC)CC2)cc(-c2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2)c1/C(N)=N/C
InChIInChI=1S/C32H32FN7O4/c1-35-29(34)28-26(19-27(40(28)36-2)21-14-17-38(18-15-21)32(43)44-3)20-6-10-23(11-7-20)37-30(41)25-5-4-16-39(31(25)42)24-12-8-22(33)9-13-24/h4-13,16,19,21H,2,14-15,17-18H2,1,3H3,(H2,34,35)(H,37,41)
InChIKeyVVGMCHYMDTXGSD-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate

methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 130471141) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID130471141
Molecular FormulaC32H32FN7O4
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC Namemethyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate
SMILESC=Nn1c(C2CCN(C(=O)OC)CC2)cc(-c2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2)c1/C(N)=N/C
InChIInChI=1S/C32H32FN7O4/c1-35-29(34)28-26(19-27(40(28)36-2)21-14-17-38(18-15-21)32(43)44-3)20-6-10-23(11-7-20)37-30(41)25-5-4-16-39(31(25)42)24-12-8-22(33)9-13-24/h4-13,16,19,21H,2,14-15,17-18H2,1,3H3,(H2,34,35)(H,37,41)
InChIKeyVVGMCHYMDTXGSD-UHFFFAOYSA-N
XLogP4.44
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 146175161
1-[4-[(4-fluorobenzoyl)amino]phenyl]-N-(4-methylcyclohexyl)-2-oxopyridine-3-carboxamide
CID 53119378
N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 131980466
N-cyclohexyl-1-[4-[(4-fluorobenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119458
1-[4-[(2-fluorobenzoyl)amino]phenyl]-N-methyl-2-oxopyridine-3-carboxamide
CID 53119471
methyl 5-[[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]carbamoyl]-3-bromo-1-(4-fluorophenyl)-6-oxopyridine-2-carboxylate
CID 150720176
N-[4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56657971
N-[(4-fluorophenyl)methyl]-1-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119397
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 122512925
1-[4-[(2-chlorobenzoyl)amino]phenyl]-N-cyclopentyl-2-oxopyridine-3-carboxamide
CID 53119333
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 59304459

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate (CID 130471141) is methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate is C=Nn1c(C2CCN(C(=O)OC)CC2)cc(-c2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2)c1/C(N)=N/C.
What is the InChIKey of methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is VVGMCHYMDTXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-35-29(34)28-26(19-27(40(28)36-2)21-14-17-38(18-15-21)32(43)44-3)20-6-10-23(11-7-20)37-30(41)25-5-4-16-39(31(25)42)24-12-8-22(33)9-13-24/h4-13,16,19,21H,2,14-15,17-18H2,1,3H3,(H2,34,35)(H,37,41).
What are the key properties of methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate?
methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 130471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).