5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C28H34F4N8O4 — CID 155251675

About 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155251675) has the molecular formula C28H34F4N8O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155251675
• Molecular Formula: C28H34F4N8O4
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.26
• IUPAC Name: 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(C)N3CCCCC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)[C@](C)(O)C(F)(F)F)C[C@@H]1F
• InChI: InChI=1S/C28H34F4N8O4/c1-15(38-7-5-4-6-8-38)17-10-21(40-22(17)23(33)35-14-36-40)16-9-18(25(44-3)34-11-16)24(41)37-20-13-39(12-19(20)29)26(42)27(2,43)28(30,31)32/h9-11,14-15,19-20,43H,4-8,12-13H2,1-3H3,(H,37,41)(H2,33,35,36)/t15?,19-,20+,27-/m0/s1
• InChIKey: GKYQPCAWCDZSFC-YRZXBLCJSA-N
• XLogP: 2.52
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155251675) is 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(C)N3CCCCC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)[C@](C)(O)C(F)(F)F)C[C@@H]1F.

What is the InChIKey of 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is GKYQPCAWCDZSFC-YRZXBLCJSA-N. The full InChI is InChI=1S/C28H34F4N8O4/c1-15(38-7-5-4-6-8-38)17-10-21(40-22(17)23(33)35-14-36-40)16-9-18(25(44-3)34-11-16)24(41)37-20-13-39(12-19(20)29)26(42)27(2,43)28(30,31)32/h9-11,14-15,19-20,43H,4-8,12-13H2,1-3H3,(H,37,41)(H2,33,35,36)/t15?,19-,20+,27-/m0/s1.

What are the key properties of 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(1-piperidin-1-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155251675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).