5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile

C26H22F3N5O2S — CID 170266692

IUPAC5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc12
InChIInChI=1S/C26H22F3N5O2S/c27-26(28,29)18-4-12-25(31-15-18)32-19-5-9-21(10-6-19)37(35,36)20-7-1-16(2-8-20)17-3-11-23-22(13-17)24(14-30)34-33-23/h1-4,7-8,11-13,15,19,21H,5-6,9-10H2,(H,31,32)(H,33,34)
InChIKeyOQLPZGPJUZFIMS-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.71
Rot. Bonds5

About 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile

5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile (PubChem CID 170266692) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile
PubChem CID170266692
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc12
InChIInChI=1S/C26H22F3N5O2S/c27-26(28,29)18-4-12-25(31-15-18)32-19-5-9-21(10-6-19)37(35,36)20-7-1-16(2-8-20)17-3-11-23-22(13-17)24(14-30)34-33-23/h1-4,7-8,11-13,15,19,21H,5-6,9-10H2,(H,31,32)(H,33,34)
InChIKeyOQLPZGPJUZFIMS-UHFFFAOYSA-N
XLogP5.71
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The IUPAC name of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile (CID 170266692) is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The canonical SMILES for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile is N#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc12.
What is the InChIKey of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The InChIKey is OQLPZGPJUZFIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c27-26(28,29)18-4-12-25(31-15-18)32-19-5-9-21(10-6-19)37(35,36)20-7-1-16(2-8-20)17-3-11-23-22(13-17)24(14-30)34-33-23/h1-4,7-8,11-13,15,19,21H,5-6,9-10H2,(H,31,32)(H,33,34).
What are the key properties of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile has a molecular weight of 525.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-1H-indazole-3-carbonitrile is sourced from PubChem (CID 170266692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).