2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane

C27H33F3N6O — CID 155752303

IUPAC2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane
SMILESCC(C)(O)c1cc2nn(C3CCCCC3)cc2cc1-c1n[nH]c(-c2cccc(C(F)(F)F)n2)n1.CCC
InChIInChI=1S/C24H25F3N6O.C3H8/c1-23(2,34)17-12-19-14(13-33(32-19)15-7-4-3-5-8-15)11-16(17)21-29-22(31-30-21)18-9-6-10-20(28-18)24(25,26)27;1-3-2/h6,9-13,15,34H,3-5,7-8H2,1-2H3,(H,29,30,31);3H2,1-2H3
InChIKeyPJWMKQLEUZFWLH-UHFFFAOYSA-N
MW514.60 g/mol
LogP7.05
Rot. Bonds4

About 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane

2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane (PubChem CID 155752303) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane.

Molecular Properties

Compound Name2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane
PubChem CID155752303
Molecular FormulaC27H33F3N6O
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Name2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane
SMILESCC(C)(O)c1cc2nn(C3CCCCC3)cc2cc1-c1n[nH]c(-c2cccc(C(F)(F)F)n2)n1.CCC
InChIInChI=1S/C24H25F3N6O.C3H8/c1-23(2,34)17-12-19-14(13-33(32-19)15-7-4-3-5-8-15)11-16(17)21-29-22(31-30-21)18-9-6-10-20(28-18)24(25,26)27;1-3-2/h6,9-13,15,34H,3-5,7-8H2,1-2H3,(H,29,30,31);3H2,1-2H3
InChIKeyPJWMKQLEUZFWLH-UHFFFAOYSA-N
XLogP7.05
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[8-amino-3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-phenylethanol
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US10246456, Example 383
CID 118663906
US10246456, Example 54
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US10246456, Example 387
CID 118664000
US10246456, Example 386
CID 118664434
US10246456, Example 376
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US10071079, Example 400
CID 132272277
US10738057, Example 51
CID 138576392
2-(2,4-Difluorophenyl)-1-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172443051
US10112941, Example 357
CID 118201202
US11420958, Ex. No. 414
CID 156172784
2,2,2-trifluoro-1-[1-(4-methylphenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 24959090

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane?
The IUPAC name of 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane (CID 155752303) is 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane.
What is the SMILES notation for 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane?
The canonical SMILES for 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane is CC(C)(O)c1cc2nn(C3CCCCC3)cc2cc1-c1n[nH]c(-c2cccc(C(F)(F)F)n2)n1.CCC.
What is the InChIKey of 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane?
The InChIKey is PJWMKQLEUZFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O.C3H8/c1-23(2,34)17-12-19-14(13-33(32-19)15-7-4-3-5-8-15)11-16(17)21-29-22(31-30-21)18-9-6-10-20(28-18)24(25,26)27;1-3-2/h6,9-13,15,34H,3-5,7-8H2,1-2H3,(H,29,30,31);3H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane?
2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane has a molecular weight of 514.60 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]indazol-6-yl]propan-2-ol;propane is sourced from PubChem (CID 155752303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).