[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C23H25FN6OS — CID 168961339

IUPAC[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILES[H]/N=C/c1cc(C23CN(Sc4cnn(C)n4)CC2C3CO)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-7-21(27-17-5-3-16(24)4-6-17)15(9-25)8-18(14)23-13-30(11-19(23)20(23)12-31)32-22-10-26-29(2)28-22/h3-10,19-20,25,27,31H,11-13H2,1-2H3/b25-9+
InChIKeyQSXNNGIFVIOCPV-YCPBAFNGSA-N
MW452.56 g/mol
LogP3.50
Rot. Bonds7

About [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 168961339) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID168961339
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILES[H]/N=C/c1cc(C23CN(Sc4cnn(C)n4)CC2C3CO)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-7-21(27-17-5-3-16(24)4-6-17)15(9-25)8-18(14)23-13-30(11-19(23)20(23)12-31)32-22-10-26-29(2)28-22/h3-10,19-20,25,27,31H,11-13H2,1-2H3/b25-9+
InChIKeyQSXNNGIFVIOCPV-YCPBAFNGSA-N
XLogP3.50
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168961638
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 170045014
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 169012467
methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168961153
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide
CID 168960955
3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol
CID 168813349
N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
CID 169012547
ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
CID 168961406
4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168813185
4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812917
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 169012522
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
CID 168961561

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 168961339) is [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is [H]/N=C/c1cc(C23CN(Sc4cnn(C)n4)CC2C3CO)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is QSXNNGIFVIOCPV-YCPBAFNGSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-14-7-21(27-17-5-3-16(24)4-6-17)15(9-25)8-18(14)23-13-30(11-19(23)20(23)12-31)32-22-10-26-29(2)28-22/h3-10,19-20,25,27,31H,11-13H2,1-2H3/b25-9+.
What are the key properties of [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 452.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 168961339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).