N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

C30H28FN7O2 — CID 130447660

About N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 130447660) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• PubChem CID: 130447660
• Molecular Formula: C30H28FN7O2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• SMILES: CN1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C30H28FN7O2/c1-36-14-11-19(12-15-36)26-17-24(27-28(32)33-18-34-38(26)27)22-10-9-20(16-25(22)31)35-29(39)23-8-5-13-37(30(23)40)21-6-3-2-4-7-21/h2-10,13,16-19H,11-12,14-15H2,1H3,(H,35,39)(H2,32,33,34)
• InChIKey: WNBSKUWWSAYUGL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 130447660) is N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is CN1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1.

What is the InChIKey of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The InChIKey is WNBSKUWWSAYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-36-14-11-19(12-15-36)26-17-24(27-28(32)33-18-34-38(26)27)22-10-9-20(16-25(22)31)35-29(39)23-8-5-13-37(30(23)40)21-6-3-2-4-7-21/h2-10,13,16-19H,11-12,14-15H2,1H3,(H,35,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 130447660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).