5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C25H26F4N8O2S — CID 155252107

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252107) has the molecular formula C25H26F4N8O2S and a molecular weight of 578.60 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155252107
• Molecular Formula: C25H26F4N8O2S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.18
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(C)c2sc(C)nc2C)C[C@@H]1F
• InChI: InChI=1S/C25H26F4N8O2S/c1-11-21(40-13(3)34-11)12(2)36-8-17(26)18(9-36)35-23(38)15-5-14(7-31-24(15)39-4)19-6-16(25(27,28)29)20-22(30)32-10-33-37(19)20/h5-7,10,12,17-18H,8-9H2,1-4H3,(H,35,38)(H2,30,32,33)/t12?,17-,18+/m0/s1
• InChIKey: DWONKOUHHHPAFK-OTLVQASYSA-N
• XLogP: 3.99
• TPSA: 123.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	3.99
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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252107) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(C)c2sc(C)nc2C)C[C@@H]1F.

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

The InChIKey is DWONKOUHHHPAFK-OTLVQASYSA-N. The full InChI is InChI=1S/C25H26F4N8O2S/c1-11-21(40-13(3)34-11)12(2)36-8-17(26)18(9-36)35-23(38)15-5-14(7-31-24(15)39-4)19-6-16(25(27,28)29)20-22(30)32-10-33-37(19)20/h5-7,10,12,17-18H,8-9H2,1-4H3,(H,35,38)(H2,30,32,33)/t12?,17-,18+/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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 3.99, 6 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)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).