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

C29H36F4N8O4 — CID 155252371

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

5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252371) has the molecular formula C29H36F4N8O4 and a molecular weight of 636.65 g/mol. Its IUPAC name is 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155252371
• Molecular Formula: C29H36F4N8O4
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.28
• IUPAC Name: 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(CN3CCC(C)(C)CC3)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/C29H36F4N8O4/c1-27(2)5-7-39(8-6-27)12-17-10-21(41-22(17)23(34)36-15-37-41)16-9-18(25(45-4)35-11-16)24(42)38-20-14-40(13-19(20)30)26(43)28(3,44)29(31,32)33/h9-11,15,19-20,44H,5-8,12-14H2,1-4H3,(H,38,42)(H2,34,36,37)/t19-,20+,28+/m0/s1
• InChIKey: PNDZDPIIFKCBJI-TWUWCHPWSA-N
• XLogP: 2.60
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252371) is 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-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-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CN3CCC(C)(C)CC3)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-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is PNDZDPIIFKCBJI-TWUWCHPWSA-N. The full InChI is InChI=1S/C29H36F4N8O4/c1-27(2)5-7-39(8-6-27)12-17-10-21(41-22(17)23(34)36-15-37-41)16-9-18(25(45-4)35-11-16)24(42)38-20-14-40(13-19(20)30)26(43)28(3,44)29(31,32)33/h9-11,15,19-20,44H,5-8,12-14H2,1-4H3,(H,38,42)(H2,34,36,37)/t19-,20+,28+/m0/s1.

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

5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 636.65 g/mol, XLogP of 2.60, 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-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).