[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H27F3N4O2 — CID 137150212

IUPAC[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-3-15-6-4-5-11-28(15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-9-16(31-2)10-8-14/h7-10,13,15,18-19,27H,3-6,11-12H2,1-2H3/t15-,18-,19+/m1/s1
InChIKeyHUAPZXHZEINKAL-LZQZEXGQSA-N
MW436.48 g/mol
LogP4.96
Rot. Bonds4

About [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 137150212) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID137150212
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-3-15-6-4-5-11-28(15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-9-16(31-2)10-8-14/h7-10,13,15,18-19,27H,3-6,11-12H2,1-2H3/t15-,18-,19+/m1/s1
InChIKeyHUAPZXHZEINKAL-LZQZEXGQSA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137097479
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
ethyl 4-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 136853731
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 3133681
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
[(2R)-2-ethylpiperidin-1-yl]-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136863004
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126996
(5R,7R)-N-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843359
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135895610

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 137150212) is [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F.
What is the InChIKey of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is HUAPZXHZEINKAL-LZQZEXGQSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-3-15-6-4-5-11-28(15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-9-16(31-2)10-8-14/h7-10,13,15,18-19,27H,3-6,11-12H2,1-2H3/t15-,18-,19+/m1/s1.
What are the key properties of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 436.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 137150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).