1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide

C29H21F2N5O4 — CID 57394491

About 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide

1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide (PubChem CID 57394491) has the molecular formula C29H21F2N5O4 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide
• PubChem CID: 57394491
• Molecular Formula: C29H21F2N5O4
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.16
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide
• SMILES: O=C(NCc1ccncc1)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
• InChI: InChI=1S/C29H21F2N5O4/c30-22-2-1-3-23(31)20(22)15-36-16-21(27(38)26-24(36)8-9-25(37)35-26)29(40)34-19-6-4-18(5-7-19)28(39)33-14-17-10-12-32-13-11-17/h1-13,16H,14-15H2,(H,33,39)(H,34,40)(H,35,37)
• InChIKey: KSQCYRVHZWATJR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide (CID 57394491) is 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide is O=C(NCc1ccncc1)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide?

The InChIKey is KSQCYRVHZWATJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O4/c30-22-2-1-3-23(31)20(22)15-36-16-21(27(38)26-24(36)8-9-25(37)35-26)29(40)34-19-6-4-18(5-7-19)28(39)33-14-17-10-12-32-13-11-17/h1-13,16H,14-15H2,(H,33,39)(H,34,40)(H,35,37).

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide?

1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]-5H-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 57394491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).