N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H28FN7O3 — CID 130447707

About N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 130447707) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 130447707
• Molecular Formula: C31H28FN7O3
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C31H28FN7O3/c1-19(40)37-15-12-21(13-16-37)27-17-26(28-29(33)34-18-35-39(27)28)20-4-8-23(9-5-20)36-30(41)25-3-2-14-38(31(25)42)24-10-6-22(32)7-11-24/h2-11,14,17-18,21H,12-13,15-16H2,1H3,(H,36,41)(H2,33,34,35)
• InChIKey: VQHVYKXPWUBCRQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 127.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 130447707) is N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1.

What is the InChIKey of N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is VQHVYKXPWUBCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-19(40)37-15-12-21(13-16-37)27-17-26(28-29(33)34-18-35-39(27)28)20-4-8-23(9-5-20)36-30(41)25-3-2-14-38(31(25)42)24-10-6-22(32)7-11-24/h2-11,14,17-18,21H,12-13,15-16H2,1H3,(H,36,41)(H2,33,34,35).

What are the key properties of N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).