2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

C20H20F3N5OS — CID 92563714

IUPAC2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m1/s1
InChIKeyPGFGCGJUCQSUHW-CQSZACIVSA-N
MW435.48 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92563714) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID92563714
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m1/s1
InChIKeyPGFGCGJUCQSUHW-CQSZACIVSA-N
XLogP4.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
(4-Methylpiperazin-1-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 1070421
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 90480049
2-(3-tert-Butyl-[1,2,4]triazol-1-yl)-1-{(R)-4-[4-(2-ethoxy-pyrimidin-5-yl)-2-trifluoromethyl-thiazol-5-yl]-2-methyl-piperazin-1-yl}-ethanone
CID 134819780
1-{(R)-4-[4-(2-Cyclopropyl-pyrimidin-5-yl)-2-trifluoromethyl-thiazol-5-yl]-2-methyl-piperazin-1-yl}-2-(3-isopropyl-[1,2,4]triazol-1-yl)-ethanone
CID 134819793
1-[4-(5,6-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 644415
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
[4-(Diphenylmethyl)-1-piperazinyl]-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone
CID 1111037
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1205600
Ethyl 4-{[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-piperazinecarboxylate
CID 1252530
2-(4-methyl-1H-pyrazol-1-yl)-4-thien-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245539
N-[2-(diethylamino)ethyl]-N-methyl-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 145964959

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92563714) is 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is Cc1cnn(CC(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PGFGCGJUCQSUHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 435.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92563714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).