2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine

C26H21F4N7O2 — CID 172584012

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 172584012) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 172584012
• Molecular Formula: C26H21F4N7O2
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
• SMILES: COc1ncnc(C2CC2)c1-c1nc(OCc2ccc(-c3nc(C(F)(F)F)cn3C)c(F)c2)c2cccn2n1
• InChI: InChI=1S/C26H21F4N7O2/c1-36-11-19(26(28,29)30)33-23(36)16-8-5-14(10-17(16)27)12-39-24-18-4-3-9-37(18)35-22(34-24)20-21(15-6-7-15)31-13-32-25(20)38-2/h3-5,8-11,13,15H,6-7,12H2,1-2H3
• InChIKey: VJQAPNHFFVBQSV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 92.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine (CID 172584012) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine is COc1ncnc(C2CC2)c1-c1nc(OCc2ccc(-c3nc(C(F)(F)F)cn3C)c(F)c2)c2cccn2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is VJQAPNHFFVBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-36-11-19(26(28,29)30)33-23(36)16-8-5-14(10-17(16)27)12-39-24-18-4-3-9-37(18)35-22(34-24)20-21(15-6-7-15)31-13-32-25(20)38-2/h3-5,8-11,13,15H,6-7,12H2,1-2H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 539.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 172584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).