[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C18H22F3N5O — CID 99954757

IUPAC[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)cc2n1
InChIInChI=1S/C18H22F3N5O/c1-11-7-15(18(19,20)21)26-16(22-11)8-14(23-26)17(27)24-9-13(10-24)25-6-4-3-5-12(25)2/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQJQZAXOGHWJKNU-LBPRGKRZSA-N
MW381.40 g/mol
LogP2.76
Rot. Bonds2

About [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 99954757) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID99954757
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)cc2n1
InChIInChI=1S/C18H22F3N5O/c1-11-7-15(18(19,20)21)26-16(22-11)8-14(23-26)17(27)24-9-13(10-24)25-6-4-3-5-12(25)2/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQJQZAXOGHWJKNU-LBPRGKRZSA-N
XLogP2.76
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441424
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 2872139
(2-methylpiperidin-1-yl)-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 11407977
N-(1-adamantyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449280
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 77087976
1-ethyl-4-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110238602
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
7-[chloro(difluoro)methyl]-N-cyclopropyl-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457963
[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 119067455
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 70778454
5-methyl-N-(2-piperidin-1-ylsulfonylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 46968419

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 99954757) is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)cc2n1.
What is the InChIKey of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is QJQZAXOGHWJKNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-11-7-15(18(19,20)21)26-16(22-11)8-14(23-26)17(27)24-9-13(10-24)25-6-4-3-5-12(25)2/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 381.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 99954757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).