[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

C21H19ClF4N4O — CID 7122873

IUPAC[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C21H19ClF4N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(22)19-27-15(13-6-8-14(23)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-12H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyVFCBSJIUERGMTH-RYUDHWBXSA-N
MW454.86 g/mol
LogP5.61
Rot. Bonds2

About [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 7122873) has the molecular formula C21H19ClF4N4O and a molecular weight of 454.86 g/mol. Its IUPAC name is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID7122873
Molecular FormulaC21H19ClF4N4O
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C21H19ClF4N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(22)19-27-15(13-6-8-14(23)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-12H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyVFCBSJIUERGMTH-RYUDHWBXSA-N
XLogP5.61
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122872
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1113825
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 68960021
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 7122882
3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4774269
[3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 68958412
3-chloro-N-cyclohexyl-5-(furan-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113776

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (CID 7122873) is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl.
What is the InChIKey of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is VFCBSJIUERGMTH-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H19ClF4N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(22)19-27-15(13-6-8-14(23)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-12H,3-5H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 454.86 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 7122873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).