8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride

C28H28ClF4N5S — CID 69043448

IUPAC8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)ccc(F)c2n1.Cl
InChIInChI=1S/C28H27F4N5S.ClH/c1-17-4-9-21-22(10-11-23(29)24(21)33-17)25-34-35-26(36(25)2)38-13-3-12-37-15-20-14-27(20,16-37)18-5-7-19(8-6-18)28(30,31)32;/h4-11,20H,3,12-16H2,1-2H3;1H/t20-,27+;/m0./s1
InChIKeyIOJVRJGRUQZCGY-KEKIQIHDSA-N
MW578.08 g/mol
LogP6.67
Rot. Bonds7

About 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride

8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride (PubChem CID 69043448) has the molecular formula C28H28ClF4N5S and a molecular weight of 578.08 g/mol. Its IUPAC name is 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride.

Molecular Properties

Compound Name8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride
PubChem CID69043448
Molecular FormulaC28H28ClF4N5S
Molecular Weight578.08 g/mol
Exact Mass577.17
IUPAC Name8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)ccc(F)c2n1.Cl
InChIInChI=1S/C28H27F4N5S.ClH/c1-17-4-9-21-22(10-11-23(29)24(21)33-17)25-34-35-26(36(25)2)38-13-3-12-37-15-20-14-27(20,16-37)18-5-7-19(8-6-18)28(30,31)32;/h4-11,20H,3,12-16H2,1-2H3;1H/t20-,27+;/m0./s1
InChIKeyIOJVRJGRUQZCGY-KEKIQIHDSA-N
XLogP6.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.08
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride?
The IUPAC name of 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride (CID 69043448) is 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride.
What is the SMILES notation for 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride?
The canonical SMILES for 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride is Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)ccc(F)c2n1.Cl.
What is the InChIKey of 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride?
The InChIKey is IOJVRJGRUQZCGY-KEKIQIHDSA-N. The full InChI is InChI=1S/C28H27F4N5S.ClH/c1-17-4-9-21-22(10-11-23(29)24(21)33-17)25-34-35-26(36(25)2)38-13-3-12-37-15-20-14-27(20,16-37)18-5-7-19(8-6-18)28(30,31)32;/h4-11,20H,3,12-16H2,1-2H3;1H/t20-,27+;/m0./s1.
What are the key properties of 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride?
8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride has a molecular weight of 578.08 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride is sourced from PubChem (CID 69043448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).