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

C25H20ClF3N4O2 — CID 118212905

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

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (PubChem CID 118212905) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 118212905
• Molecular Formula: C25H20ClF3N4O2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• SMILES: CC(=O)NCc1ccc(Cc2cncc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)c2)c(F)c1F
• InChI: InChI=1S/C25H20ClF3N4O2/c1-13(34)31-10-16-3-2-15(23(28)24(16)29)4-14-5-18(9-30-8-14)25(35)33-11-17-6-19-20(26)12-32-22(19)7-21(17)27/h2-3,5-9,12,32H,4,10-11H2,1H3,(H,31,34)(H,33,35)
• InChIKey: YGQMBSSBSBTGRS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (CID 118212905) is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is CC(=O)NCc1ccc(Cc2cncc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)c2)c(F)c1F.

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

The InChIKey is YGQMBSSBSBTGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-13(34)31-10-16-3-2-15(23(28)24(16)29)4-14-5-18(9-30-8-14)25(35)33-11-17-6-19-20(26)12-32-22(19)7-21(17)27/h2-3,5-9,12,32H,4,10-11H2,1H3,(H,31,34)(H,33,35).

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

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118212905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).