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

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 Name: 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
• Molecular Formula: C32H32FN7O4
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.25
• IUPAC Name: methyl 4-[4-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]-5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]piperidine-1-carboxylate
• SMILES: C=Nn1c(C2CCN(C(=O)OC)CC2)cc(-c2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2)c1/C(N)=N/C
• InChI: 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)
• InChIKey: VVGMCHYMDTXGSD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 136.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).