2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

C28H32F3N5O2 — CID 147152819

IUPAC2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-18-13-20(15-33-27(18)21-3-6-23(7-4-21)35-9-11-38-12-10-35)14-25(37)24-17-34-36(19(24)2)26-8-5-22(16-32-26)28(29,30)31/h5,8,13,15-17,21,23H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyBUHZWPZAWMEPTG-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.08
Rot. Bonds6

About 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (PubChem CID 147152819) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
PubChem CID147152819
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-18-13-20(15-33-27(18)21-3-6-23(7-4-21)35-9-11-38-12-10-35)14-25(37)24-17-34-36(19(24)2)26-8-5-22(16-32-26)28(29,30)31/h5,8,13,15-17,21,23H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyBUHZWPZAWMEPTG-UHFFFAOYSA-N
XLogP5.08
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53257442
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
CID 66719910
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129756
N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129767
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methyl-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129879
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90408411
US10245267, Example 1126
CID 90456376
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyridin-4-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 118887118
2-[4-(5-Fluoro-2-pyridinyl)piperazin-1-yl]-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 71601990
8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155510449
[3-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 155516993
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 156009661

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The IUPAC name of 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (CID 147152819) is 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The InChIKey is BUHZWPZAWMEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18-13-20(15-33-27(18)21-3-6-23(7-4-21)35-9-11-38-12-10-35)14-25(37)24-17-34-36(19(24)2)26-8-5-22(16-32-26)28(29,30)31/h5,8,13,15-17,21,23H,3-4,6-7,9-12,14H2,1-2H3.
What are the key properties of 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone has a molecular weight of 527.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 147152819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).