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

C23H23F3N4O2 — CID 157223176

IUPAC2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N4O2/c1-14-19(13-29-30(14)22-9-5-17(12-28-22)23(24,25)26)21(32)10-15-2-8-20(27-11-15)16-3-6-18(31)7-4-16/h2,5,8-9,11-13,16,18,31H,3-4,6-7,10H2,1H3
InChIKeyATFTWSPOTUEERG-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.43
Rot. Bonds5

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

2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (PubChem CID 157223176) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
PubChem CID157223176
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N4O2/c1-14-19(13-29-30(14)22-9-5-17(12-28-22)23(24,25)26)21(32)10-15-2-8-20(27-11-15)16-3-6-18(31)7-4-16/h2,5,8-9,11-13,16,18,31H,3-4,6-7,10H2,1H3
InChIKeyATFTWSPOTUEERG-UHFFFAOYSA-N
XLogP4.43
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The IUPAC name of 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (CID 157223176) is 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is Cc1c(C(=O)Cc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The InChIKey is ATFTWSPOTUEERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14-19(13-29-30(14)22-9-5-17(12-28-22)23(24,25)26)21(32)10-15-2-8-20(27-11-15)16-3-6-18(31)7-4-16/h2,5,8-9,11-13,16,18,31H,3-4,6-7,10H2,1H3.
What are the key properties of 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone has a molecular weight of 444.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 157223176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).