2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H22F6N8O3 — CID 134263721

About 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263721) has the molecular formula C20H22F6N8O3 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134263721
• Molecular Formula: C20H22F6N8O3
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(NC(=O)c2ccc3cnc(NC4CCCCNC4)nn23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21F3N8O.C2HF3O2/c1-28-10-13(15(26-28)18(19,20)21)25-16(30)14-6-5-12-9-23-17(27-29(12)14)24-11-4-2-3-7-22-8-11;3-2(4,5)1(6)7/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,27)(H,25,30);(H,6,7)
• InChIKey: OFMCMKPQJKINER-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 138.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263721) is 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2ccc3cnc(NC4CCCCNC4)nn23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OFMCMKPQJKINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O.C2HF3O2/c1-28-10-13(15(26-28)18(19,20)21)25-16(30)14-6-5-12-9-23-17(27-29(12)14)24-11-4-2-3-7-22-8-11;3-2(4,5)1(6)7/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,27)(H,25,30);(H,6,7).

What are the key properties of 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 536.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).