1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide

C29H24F2N6O4 — CID 138628592

About 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide (PubChem CID 138628592) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 138628592
• Molecular Formula: C29H24F2N6O4
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)NC(=O)C2=Cc1cnc[nH]1
• InChI: InChI=1S/C29H24F2N6O4/c30-23-8-5-17(11-24(23)31)15-37-10-2-3-21(29(37)41)27(39)33-9-1-4-26(38)35-18-6-7-20-22(12-19-14-32-16-34-19)28(40)36-25(20)13-18/h2-3,5-8,10-14,16H,1,4,9,15H2,(H,32,34)(H,33,39)(H,35,38)(H,36,40)
• InChIKey: MCPLDHOZNXVOIF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide (CID 138628592) is 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide is O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)NC(=O)C2=Cc1cnc[nH]1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide?

The InChIKey is MCPLDHOZNXVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c30-23-8-5-17(11-24(23)31)15-37-10-2-3-21(29(37)41)27(39)33-9-1-4-26(38)35-18-6-7-20-22(12-19-14-32-16-34-19)28(40)36-25(20)13-18/h2-3,5-8,10-14,16H,1,4,9,15H2,(H,32,34)(H,33,39)(H,35,38)(H,36,40).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 138628592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).