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

C29H26ClFN6O3S — CID 168960792

IUPAC5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClFN6O3S/c1-18-11-27-19(13-33-37(27)22-7-5-21(31)6-8-22)12-24(18)29-17-36(41(38,39)28-14-32-35(2)34-28)15-25(29)26(29)16-40-23-9-3-20(30)4-10-23/h3-14,25-26H,15-17H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMIFHFYPQCJRBRT-GEBXHLAXSA-N
MW593.08 g/mol
LogP4.52
Rot. Bonds7

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

5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168960792) has the molecular formula C29H26ClFN6O3S and a molecular weight of 593.08 g/mol. Its IUPAC name is 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168960792
Molecular FormulaC29H26ClFN6O3S
Molecular Weight593.08 g/mol
Exact Mass592.15
IUPAC Name5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClFN6O3S/c1-18-11-27-19(13-33-37(27)22-7-5-21(31)6-8-22)12-24(18)29-17-36(41(38,39)28-14-32-35(2)34-28)15-25(29)26(29)16-40-23-9-3-20(30)4-10-23/h3-14,25-26H,15-17H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMIFHFYPQCJRBRT-GEBXHLAXSA-N
XLogP4.52
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.08
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168960792) is 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2COc1ccc(Cl)cc1.
What is the InChIKey of 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is MIFHFYPQCJRBRT-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H26ClFN6O3S/c1-18-11-27-19(13-33-37(27)22-7-5-21(31)6-8-22)12-24(18)29-17-36(41(38,39)28-14-32-35(2)34-28)15-25(29)26(29)16-40-23-9-3-20(30)4-10-23/h3-14,25-26H,15-17H2,1-2H3/t25-,26-,29+/m1/s1.
What are the key properties of 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 593.08 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R,6R)-6-[(4-chlorophenoxy)methyl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168960792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).