6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C17H13F5N4O — CID 157221953

IUPAC6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)c(F)c3)cn12
InChIInChI=1S/C17H13F5N4O/c1-16(19,20)15-25-24-14-7-23-12(8-26(14)15)9-2-3-13(11(18)4-9)27-10-5-17(21,22)6-10/h2-4,7-8,10H,5-6H2,1H3
InChIKeyATCFGNKYHBJEKA-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.22
Rot. Bonds4

About 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 157221953) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID157221953
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)c(F)c3)cn12
InChIInChI=1S/C17H13F5N4O/c1-16(19,20)15-25-24-14-7-23-12(8-26(14)15)9-2-3-13(11(18)4-9)27-10-5-17(21,22)6-10/h2-4,7-8,10H,5-6H2,1H3
InChIKeyATCFGNKYHBJEKA-UHFFFAOYSA-N
XLogP4.22
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 157221953) is 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is CC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)c(F)c3)cn12.
What is the InChIKey of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ATCFGNKYHBJEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-16(19,20)15-25-24-14-7-23-12(8-26(14)15)9-2-3-13(11(18)4-9)27-10-5-17(21,22)6-10/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 384.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 157221953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).