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

C17H12F4N6O — CID 172685610

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(-n2nnc3c2CCNC3)nc1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N6O/c18-14-10(2-1-3-11(14)17(19,20)21)15(28)9-6-23-16(24-7-9)27-13-4-5-22-8-12(13)25-26-27/h1-3,6-7,22H,4-5,8H2
InChIKeyAZMWICIDNLYCPC-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.09
Rot. Bonds3

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

[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 172685610) has the molecular formula C17H12F4N6O and a molecular weight of 392.32 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone
PubChem CID172685610
Molecular FormulaC17H12F4N6O
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(-n2nnc3c2CCNC3)nc1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N6O/c18-14-10(2-1-3-11(14)17(19,20)21)15(28)9-6-23-16(24-7-9)27-13-4-5-22-8-12(13)25-26-27/h1-3,6-7,22H,4-5,8H2
InChIKeyAZMWICIDNLYCPC-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]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone (CID 172685610) is [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone is O=C(c1cnc(-n2nnc3c2CCNC3)nc1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is AZMWICIDNLYCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6O/c18-14-10(2-1-3-11(14)17(19,20)21)15(28)9-6-23-16(24-7-9)27-13-4-5-22-8-12(13)25-26-27/h1-3,6-7,22H,4-5,8H2.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-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]-[2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 172685610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).