5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C26H22F4N8O2S — CID 155252200

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252200) has the molecular formula C26H22F4N8O2S and a molecular weight of 586.58 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 155252200
• Molecular Formula: C26H22F4N8O2S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.15
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2nc3ccccc3s2)CC1F
• InChI: InChI=1S/C26H22F4N8O2S/c1-40-25-14(6-13(8-32-25)19-7-15(26(28,29)30)22-23(31)33-12-34-38(19)22)24(39)36-18-10-37(9-16(18)27)11-21-35-17-4-2-3-5-20(17)41-21/h2-8,12,16,18H,9-11H2,1H3,(H,36,39)(H2,31,33,34)
• InChIKey: FWQKSUDFPUTWGW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 123.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	3.96
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-[1-(1,3-benzothiazol-2-ylmethyl)-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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252200) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-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-[1-(1,3-benzothiazol-2-ylmethyl)-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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(Cc2nc3ccccc3s2)CC1F.

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

The InChIKey is FWQKSUDFPUTWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8O2S/c1-40-25-14(6-13(8-32-25)19-7-15(26(28,29)30)22-23(31)33-12-34-38(19)22)24(39)36-18-10-37(9-16(18)27)11-21-35-17-4-2-3-5-20(17)41-21/h2-8,12,16,18H,9-11H2,1H3,(H,36,39)(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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 3.96, 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-[1-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).