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

C32H32FN7O3 — CID 130447659

About N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 130447659) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• PubChem CID: 130447659
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• SMILES: COCCN1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C32H32FN7O3/c1-43-17-16-38-14-11-21(12-15-38)28-19-26(29-30(34)35-20-36-40(28)29)24-10-9-22(18-27(24)33)37-31(41)25-8-5-13-39(32(25)42)23-6-3-2-4-7-23/h2-10,13,18-21H,11-12,14-17H2,1H3,(H,37,41)(H2,34,35,36)
• InChIKey: AWMRXNYJPYBABO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 130447659) is N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is COCCN1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1.

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

The InChIKey is AWMRXNYJPYBABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-43-17-16-38-14-11-21(12-15-38)28-19-26(29-30(34)35-20-36-40(28)29)24-10-9-22(18-27(24)33)37-31(41)25-8-5-13-39(32(25)42)23-6-3-2-4-7-23/h2-10,13,18-21H,11-12,14-17H2,1H3,(H,37,41)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-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 581.65 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-(2-methoxyethyl)piperidin-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 130447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).