4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one

C19H17F4N5O — CID 137029221

IUPAC4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C19H17F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,24,25,29)
InChIKeyCJGCYIUMIPZSJT-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.59
Rot. Bonds2

About 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029221) has the molecular formula C19H17F4N5O and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029221
Molecular FormulaC19H17F4N5O
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C19H17F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,24,25,29)
InChIKeyCJGCYIUMIPZSJT-UHFFFAOYSA-N
XLogP3.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029221) is 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2nnc3n2CCCC3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CJGCYIUMIPZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,24,25,29).
What are the key properties of 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 407.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).