2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide

C22H19F6N7O3 — CID 139364821

About 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide

2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide (PubChem CID 139364821) has the molecular formula C22H19F6N7O3 and a molecular weight of 543.43 g/mol. Its IUPAC name is 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide
• PubChem CID: 139364821
• Molecular Formula: C22H19F6N7O3
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3cncnn23)cc1C(=O)Nc1cnn(CCC(C)(O)C(F)(F)F)c1
• InChI: InChI=1S/C22H19F6N7O3/c1-20(37,22(26,27)28)3-4-34-10-13(8-31-34)33-18(36)14-5-12(7-30-19(14)38-2)16-6-15(21(23,24)25)17-9-29-11-32-35(16)17/h5-11,37H,3-4H2,1-2H3,(H,33,36)
• InChIKey: OAJGNBUCJBVUED-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 119.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide?

The IUPAC name of 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide (CID 139364821) is 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3cncnn23)cc1C(=O)Nc1cnn(CCC(C)(O)C(F)(F)F)c1.

What is the InChIKey of 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide?

The InChIKey is OAJGNBUCJBVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N7O3/c1-20(37,22(26,27)28)3-4-34-10-13(8-31-34)33-18(36)14-5-12(7-30-19(14)38-2)16-6-15(21(23,24)25)17-9-29-11-32-35(16)17/h5-11,37H,3-4H2,1-2H3,(H,33,36).

What are the key properties of 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide?

2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide has a molecular weight of 543.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139364821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).