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

C19H18F3N5O — CID 137029238

IUPAC2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H18F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,10H,3,8-9H2,1-2H3,(H,23,24,28)/t18-/m0/s1
InChIKeyFRZRAAYDAQZZDA-SFHVURJKSA-N
MW389.38 g/mol
LogP3.46
Rot. Bonds2

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

2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137029238) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
PubChem CID137029238
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H18F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,10H,3,8-9H2,1-2H3,(H,23,24,28)/t18-/m0/s1
InChIKeyFRZRAAYDAQZZDA-SFHVURJKSA-N
XLogP3.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one (CID 137029238) is 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one is Cc1nc(-c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is FRZRAAYDAQZZDA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-11-23-14(10-15(28)24-11)16-25-26-17-18(2,8-3-9-27(16)17)12-4-6-13(7-5-12)19(20,21)22/h4-7,10H,3,8-9H2,1-2H3,(H,23,24,28)/t18-/m0/s1.
What are the key properties of 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 389.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137029238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).