5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C25H22F5N7O2 — CID 155251692

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155251692) has the molecular formula C25H22F5N7O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155251692
• Molecular Formula: C25H22F5N7O2
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2ccccc2F)CC1F
• InChI: InChI=1S/C25H22F5N7O2/c1-39-24-15(23(38)35-19-11-36(10-18(19)27)9-13-4-2-3-5-17(13)26)6-14(8-32-24)20-7-16(25(28,29)30)21-22(31)33-12-34-37(20)21/h2-8,12,18-19H,9-11H2,1H3,(H,35,38)(H2,31,33,34)
• InChIKey: LFKWKHDOBPYGMS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155251692) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2ccccc2F)CC1F.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is LFKWKHDOBPYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N7O2/c1-39-24-15(23(38)35-19-11-36(10-18(19)27)9-13-4-2-3-5-17(13)26)6-14(8-32-24)20-7-16(25(28,29)30)21-22(31)33-12-34-37(20)21/h2-8,12,18-19H,9-11H2,1H3,(H,35,38)(H2,31,33,34).

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 547.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155251692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).