[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C17H20F3N7O — CID 97239113

IUPAC[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nnc2n1C[C@@H](C(=O)N1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2
InChIInChI=1S/C17H20F3N7O/c1-11-23-24-14-3-2-12(10-27(11)14)15(28)25-6-8-26(9-7-25)16-21-5-4-13(22-16)17(18,19)20/h4-5,12H,2-3,6-10H2,1H3/t12-/m0/s1
InChIKeyPDSLIPAJTSYYLQ-LBPRGKRZSA-N
MW395.39 g/mol
LogP1.31
Rot. Bonds2

About [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 97239113) has the molecular formula C17H20F3N7O and a molecular weight of 395.39 g/mol. Its IUPAC name is [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID97239113
Molecular FormulaC17H20F3N7O
Molecular Weight395.39 g/mol
Exact Mass395.17
IUPAC Name[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nnc2n1C[C@@H](C(=O)N1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2
InChIInChI=1S/C17H20F3N7O/c1-11-23-24-14-3-2-12(10-27(11)14)15(28)25-6-8-26(9-7-25)16-21-5-4-13(22-16)17(18,19)20/h4-5,12H,2-3,6-10H2,1H3/t12-/m0/s1
InChIKeyPDSLIPAJTSYYLQ-LBPRGKRZSA-N
XLogP1.31
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
morpholin-4-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
CID 165434652
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 163354691
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 56826568
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
CID 171993004
1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 75218781
(2S)-1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 46843940

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 97239113) is [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1nnc2n1C[C@@H](C(=O)N1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2.
What is the InChIKey of [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is PDSLIPAJTSYYLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F3N7O/c1-11-23-24-14-3-2-12(10-27(11)14)15(28)25-6-8-26(9-7-25)16-21-5-4-13(22-16)17(18,19)20/h4-5,12H,2-3,6-10H2,1H3/t12-/m0/s1.
What are the key properties of [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 395.39 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 97239113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).