N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide

C29H21F2N3O4 — CID 53337890

About N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide

N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide (PubChem CID 53337890) has the molecular formula C29H21F2N3O4 and a molecular weight of 513.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
• PubChem CID: 53337890
• Molecular Formula: C29H21F2N3O4
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
• SMILES: Cc1ncc(CO)c2cc(C(=O)Nc3ccc(F)c(F)c3)/c(=N/c3ccc(Oc4ccccc4)cc3)oc12
• InChI: InChI=1S/C29H21F2N3O4/c1-17-27-23(18(16-35)15-32-17)14-24(28(36)33-20-9-12-25(30)26(31)13-20)29(38-27)34-19-7-10-22(11-8-19)37-21-5-3-2-4-6-21/h2-15,35H,16H2,1H3,(H,33,36)/b34-29-
• InChIKey: JJKABVWVEPZNSL-BNIPGBBVSA-N
• XLogP: 6.18
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide (CID 53337890) is N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide is Cc1ncc(CO)c2cc(C(=O)Nc3ccc(F)c(F)c3)/c(=N/c3ccc(Oc4ccccc4)cc3)oc12.

What is the InChIKey of N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide?

The InChIKey is JJKABVWVEPZNSL-BNIPGBBVSA-N. The full InChI is InChI=1S/C29H21F2N3O4/c1-17-27-23(18(16-35)15-32-17)14-24(28(36)33-20-9-12-25(30)26(31)13-20)29(38-27)34-19-7-10-22(11-8-19)37-21-5-3-2-4-6-21/h2-15,35H,16H2,1H3,(H,33,36)/b34-29-.

What are the key properties of N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide?

N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 53337890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).