6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine

C18H16F4N4O2 — CID 146470335

IUPAC6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)cc3C)cn12
InChIInChI=1S/C18H16F4N4O2/c1-10-5-11(28-12-6-17(19,20)7-12)3-4-13(10)14-9-26-15(8-23-14)24-25-16(26)18(21,22)27-2/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyDNBWKVDUTCRIQB-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.97
Rot. Bonds5

About 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine

6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 146470335) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID146470335
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)cc3C)cn12
InChIInChI=1S/C18H16F4N4O2/c1-10-5-11(28-12-6-17(19,20)7-12)3-4-13(10)14-9-26-15(8-23-14)24-25-16(26)18(21,22)27-2/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyDNBWKVDUTCRIQB-UHFFFAOYSA-N
XLogP3.97
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 146470335) is 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine is COC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)cc3C)cn12.
What is the InChIKey of 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DNBWKVDUTCRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-10-5-11(28-12-6-17(19,20)7-12)3-4-13(10)14-9-26-15(8-23-14)24-25-16(26)18(21,22)27-2/h3-5,8-9,12H,6-7H2,1-2H3.
What are the key properties of 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine?
6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 396.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-difluorocyclobutyl)oxy-2-methylphenyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 146470335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).