5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine

C27H25F3N4O2S — CID 164878142

IUPAC5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine
SMILESNc1nccc2c(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cccc12
InChIInChI=1S/C27H25F3N4O2S/c28-27(29,30)18-6-13-25(33-16-18)34-19-7-11-21(12-8-19)37(35,36)20-9-4-17(5-10-20)22-2-1-3-24-23(22)14-15-32-26(24)31/h1-6,9-10,13-16,19,21H,7-8,11-12H2,(H2,31,32)(H,33,34)
InChIKeyQZRXIICHRHBGAH-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.09
Rot. Bonds5

About 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine

5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine (PubChem CID 164878142) has the molecular formula C27H25F3N4O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine
PubChem CID164878142
Molecular FormulaC27H25F3N4O2S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine
SMILESNc1nccc2c(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cccc12
InChIInChI=1S/C27H25F3N4O2S/c28-27(29,30)18-6-13-25(33-16-18)34-19-7-11-21(12-8-19)37(35,36)20-9-4-17(5-10-20)22-2-1-3-24-23(22)14-15-32-26(24)31/h1-6,9-10,13-16,19,21H,7-8,11-12H2,(H2,31,32)(H,33,34)
InChIKeyQZRXIICHRHBGAH-UHFFFAOYSA-N
XLogP6.09
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.09
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]isoquinolin-1-amine?
The IUPAC name of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine (CID 164878142) is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine.
What is the SMILES notation for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine?
The canonical SMILES for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine is Nc1nccc2c(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cccc12.
What is the InChIKey of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine?
The InChIKey is QZRXIICHRHBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S/c28-27(29,30)18-6-13-25(33-16-18)34-19-7-11-21(12-8-19)37(35,36)20-9-4-17(5-10-20)22-2-1-3-24-23(22)14-15-32-26(24)31/h1-6,9-10,13-16,19,21H,7-8,11-12H2,(H2,31,32)(H,33,34).
What are the key properties of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine?
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine has a molecular weight of 526.58 g/mol, XLogP of 6.09, 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]isoquinolin-1-amine is sourced from PubChem (CID 164878142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).