[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone

C17H12F4N6O — CID 172800960

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone
SMILESO=C(c1cnc(-n2nnc3c2CCNC3)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N6O/c18-15-9(2-1-3-10(15)17(19,20)21)16(28)12-7-24-14(8-23-12)27-13-4-5-22-6-11(13)25-26-27/h1-3,7-8,22H,4-6H2
InChIKeyQVWSYBRNZLXEMO-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.09
Rot. Bonds3

About [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone (PubChem CID 172800960) has the molecular formula C17H12F4N6O and a molecular weight of 392.32 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone
PubChem CID172800960
Molecular FormulaC17H12F4N6O
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone
SMILESO=C(c1cnc(-n2nnc3c2CCNC3)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N6O/c18-15-9(2-1-3-10(15)17(19,20)21)16(28)12-7-24-14(8-23-12)27-13-4-5-22-6-11(13)25-26-27/h1-3,7-8,22H,4-6H2
InChIKeyQVWSYBRNZLXEMO-UHFFFAOYSA-N
XLogP2.09
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone (CID 172800960) is [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone is O=C(c1cnc(-n2nnc3c2CCNC3)cn1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone?
The InChIKey is QVWSYBRNZLXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6O/c18-15-9(2-1-3-10(15)17(19,20)21)16(28)12-7-24-14(8-23-12)27-13-4-5-22-6-11(13)25-26-27/h1-3,7-8,22H,4-6H2.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone has a molecular weight of 392.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrazin-2-yl]methanone is sourced from PubChem (CID 172800960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).