5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C25H23F4N7O5S — CID 155251796

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155251796) has the molecular formula C25H23F4N7O5S and a molecular weight of 609.56 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155251796
• Molecular Formula: C25H23F4N7O5S
• Molecular Weight: 609.56 g/mol
• Exact Mass: 609.14
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ccccc1S(=O)(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)cnc2OC)C1
• InChI: InChI=1S/C25H23F4N7O5S/c1-40-19-5-3-4-6-20(19)42(38,39)35-10-16(26)17(11-35)34-23(37)14-7-13(9-31-24(14)41-2)18-8-15(25(27,28)29)21-22(30)32-12-33-36(18)21/h3-9,12,16-17H,10-11H2,1-2H3,(H,34,37)(H2,30,32,33)/t16-,17+/m0/s1
• InChIKey: KDMJMGRJQSQBST-DLBZAZTESA-N
• XLogP: 2.55
• TPSA: 154.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155251796) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ccccc1S(=O)(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)cnc2OC)C1.

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

The InChIKey is KDMJMGRJQSQBST-DLBZAZTESA-N. The full InChI is InChI=1S/C25H23F4N7O5S/c1-40-19-5-3-4-6-20(19)42(38,39)35-10-16(26)17(11-35)34-23(37)14-7-13(9-31-24(14)41-2)18-8-15(25(27,28)29)21-22(30)32-12-33-36(18)21/h3-9,12,16-17H,10-11H2,1-2H3,(H,34,37)(H2,30,32,33)/t16-,17+/m0/s1.

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 609.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).