[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone

C18H17F4N7O — CID 129152875

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)ncn1
InChIInChI=1S/C18H17F4N7O/c1-9-7-13(25-8-24-9)29-12-4-6-28(10(2)15(12)26-27-29)17(30)11-3-5-23-16(14(11)19)18(20,21)22/h3,5,7-8,10,26-27H,4,6H2,1-2H3
InChIKeyKVLUPLJICYCMHV-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.31
Rot. Bonds2

About [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 129152875) has the molecular formula C18H17F4N7O and a molecular weight of 423.37 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID129152875
Molecular FormulaC18H17F4N7O
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)ncn1
InChIInChI=1S/C18H17F4N7O/c1-9-7-13(25-8-24-9)29-12-4-6-28(10(2)15(12)26-27-29)17(30)11-3-5-23-16(14(11)19)18(20,21)22/h3,5,7-8,10,26-27H,4,6H2,1-2H3
InChIKeyKVLUPLJICYCMHV-UHFFFAOYSA-N
XLogP2.31
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 129152875) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone is Cc1cc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)ncn1.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is KVLUPLJICYCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O/c1-9-7-13(25-8-24-9)29-12-4-6-28(10(2)15(12)26-27-29)17(30)11-3-5-23-16(14(11)19)18(20,21)22/h3,5,7-8,10,26-27H,4,6H2,1-2H3.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 423.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(6-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 129152875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).