2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24F2N4O2 — CID 57397279

IUPAC2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)nc3C)n(C)c(=O)c12
InChIInChI=1S/C20H24F2N4O2/c1-6-13(7-2)15-10-11(3)26-17(15)19(27)25(5)18(24-26)14-8-9-16(23-12(14)4)28-20(21)22/h8-10,13,20H,6-7H2,1-5H3
InChIKeyXZWXWDOJWLZHDY-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.22
Rot. Bonds6

About 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57397279) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57397279
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)nc3C)n(C)c(=O)c12
InChIInChI=1S/C20H24F2N4O2/c1-6-13(7-2)15-10-11(3)26-17(15)19(27)25(5)18(24-26)14-8-9-16(23-12(14)4)28-20(21)22/h8-10,13,20H,6-7H2,1-5H3
InChIKeyXZWXWDOJWLZHDY-UHFFFAOYSA-N
XLogP4.22
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57397279) is 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)nc3C)n(C)c(=O)c12.
What is the InChIKey of 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XZWXWDOJWLZHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-6-13(7-2)15-10-11(3)26-17(15)19(27)25(5)18(24-26)14-8-9-16(23-12(14)4)28-20(21)22/h8-10,13,20H,6-7H2,1-5H3.
What are the key properties of 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 390.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57397279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).