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

C29H27FN6O3S — CID 168961133

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccccc1
InChIInChI=1S/C29H27FN6O3S/c1-19-12-27-20(14-32-36(27)22-10-8-21(30)9-11-22)13-24(19)29-18-35(40(37,38)28-15-31-34(2)33-28)16-25(29)26(29)17-39-23-6-4-3-5-7-23/h3-15,25-26H,16-18H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMEGQYEZRXZJWJP-GEBXHLAXSA-N
MW558.64 g/mol
LogP3.87
Rot. Bonds7

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

1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168961133) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168961133
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccccc1
InChIInChI=1S/C29H27FN6O3S/c1-19-12-27-20(14-32-36(27)22-10-8-21(30)9-11-22)13-24(19)29-18-35(40(37,38)28-15-31-34(2)33-28)16-25(29)26(29)17-39-23-6-4-3-5-7-23/h3-15,25-26H,16-18H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMEGQYEZRXZJWJP-GEBXHLAXSA-N
XLogP3.87
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole 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 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168961133) is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is MEGQYEZRXZJWJP-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-19-12-27-20(14-32-36(27)22-10-8-21(30)9-11-22)13-24(19)29-18-35(40(37,38)28-15-31-34(2)33-28)16-25(29)26(29)17-39-23-6-4-3-5-7-23/h3-15,25-26H,16-18H2,1-2H3/t25-,26-,29+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 558.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-(phenoxymethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168961133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).