1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide

C25H20ClF3N4O3 — CID 118220543

About 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide

1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide (PubChem CID 118220543) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide
• PubChem CID: 118220543
• Molecular Formula: C25H20ClF3N4O3
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.12
• IUPAC Name: 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide
• SMILES: CC(=O)NCc1cc(F)c(Cn2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccc2=O)cc1F
• InChI: InChI=1S/C25H20ClF3N4O3/c1-13(34)30-8-16-5-21(28)17(6-20(16)27)12-33-11-14(2-3-24(33)35)25(36)32-9-15-4-18-19(26)10-31-23(18)7-22(15)29/h2-7,10-11,31H,8-9,12H2,1H3,(H,30,34)(H,32,36)
• InChIKey: ZIVDTCFNQFXYOG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide (CID 118220543) is 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide is CC(=O)NCc1cc(F)c(Cn2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccc2=O)cc1F.

What is the InChIKey of 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide?

The InChIKey is ZIVDTCFNQFXYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-13(34)30-8-16-5-21(28)17(6-20(16)27)12-33-11-14(2-3-24(33)35)25(36)32-9-15-4-18-19(26)10-31-23(18)7-22(15)29/h2-7,10-11,31H,8-9,12H2,1H3,(H,30,34)(H,32,36).

What are the key properties of 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide?

1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 516.91 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(acetamidomethyl)-2,5-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 118220543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).