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

C20H23F2N3O2 — CID 68530778

IUPAC2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3OC(F)F)n(C)c(=O)c12
InChIInChI=1S/C20H23F2N3O2/c1-5-13(6-2)15-11-12(3)25-17(15)19(26)24(4)18(23-25)14-9-7-8-10-16(14)27-20(21)22/h7-11,13,20H,5-6H2,1-4H3
InChIKeyXNWFCNVWXWIKBN-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.51
Rot. Bonds6

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

2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68530778) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68530778
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3OC(F)F)n(C)c(=O)c12
InChIInChI=1S/C20H23F2N3O2/c1-5-13(6-2)15-11-12(3)25-17(15)19(26)24(4)18(23-25)14-9-7-8-10-16(14)27-20(21)22/h7-11,13,20H,5-6H2,1-4H3
InChIKeyXNWFCNVWXWIKBN-UHFFFAOYSA-N
XLogP4.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68530778) is 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccccc3OC(F)F)n(C)c(=O)c12.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XNWFCNVWXWIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-5-13(6-2)15-11-12(3)25-17(15)19(26)24(4)18(23-25)14-9-7-8-10-16(14)27-20(21)22/h7-11,13,20H,5-6H2,1-4H3.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 375.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68530778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).