2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H25F2N3O2 — CID 68527194

IUPAC2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(C)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H25F2N3O2/c1-6-7-12(2)17-11-14(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-13(16)3)28-21(22)23/h8-12,21H,6-7H2,1-5H3
InChIKeyWUAQMSAGAWFHKO-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527194) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527194
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(C)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H25F2N3O2/c1-6-7-12(2)17-11-14(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-13(16)3)28-21(22)23/h8-12,21H,6-7H2,1-5H3
InChIKeyWUAQMSAGAWFHKO-UHFFFAOYSA-N
XLogP4.82
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527194) is 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCCC(C)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WUAQMSAGAWFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-6-7-12(2)17-11-14(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-13(16)3)28-21(22)23/h8-12,21H,6-7H2,1-5H3.
What are the key properties of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 389.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).