1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

C29H27FN6O2S — CID 170044618

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cnn(C)n4)C[C@]32c2cc3cnn(-c4ccc(F)cc4)c3cc2C)cc1
InChIInChI=1S/C29H27FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-35(39(37,38)27-15-31-34(3)33-27)17-29(25,28)24-13-21-14-32-36(26(21)12-19(24)2)23-10-8-22(30)9-11-23/h4-15,25,28H,16-17H2,1-3H3/t25-,28-,29+/m1/s1
InChIKeyIVIFNONXPCYCFM-ZJGIAAPESA-N
MW542.64 g/mol
LogP4.27
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 170044618) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID170044618
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cnn(C)n4)C[C@]32c2cc3cnn(-c4ccc(F)cc4)c3cc2C)cc1
InChIInChI=1S/C29H27FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-35(39(37,38)27-15-31-34(3)33-27)17-29(25,28)24-13-21-14-32-36(26(21)12-19(24)2)23-10-8-22(30)9-11-23/h4-15,25,28H,16-17H2,1-3H3/t25-,28-,29+/m1/s1
InChIKeyIVIFNONXPCYCFM-ZJGIAAPESA-N
XLogP4.27
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 170044618) is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cnn(C)n4)C[C@]32c2cc3cnn(-c4ccc(F)cc4)c3cc2C)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is IVIFNONXPCYCFM-ZJGIAAPESA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-35(39(37,38)27-15-31-34(3)33-27)17-29(25,28)24-13-21-14-32-36(26(21)12-19(24)2)23-10-8-22(30)9-11-23/h4-15,25,28H,16-17H2,1-3H3/t25-,28-,29+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 542.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 170044618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).