(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

C27H30FN7O3S — CID 168960875

About (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 168960875) has the molecular formula C27H30FN7O3S and a molecular weight of 551.65 g/mol. Its IUPAC name is (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 168960875
• Molecular Formula: C27H30FN7O3S
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.21
• IUPAC Name: (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2C(=O)NCC(C)C
• InChI: InChI=1S/C27H30FN7O3S/c1-16(2)11-29-26(36)25-22-14-34(39(37,38)24-13-30-33(4)32-24)15-27(22,25)21-10-18-12-31-35(23(18)9-17(21)3)20-7-5-19(28)6-8-20/h5-10,12-13,16,22,25H,11,14-15H2,1-4H3,(H,29,36)/t22-,25+,27+/m1/s1
• InChIKey: ITEDIEVTSBYAMB-PWMMPXSUSA-N
• XLogP: 2.56
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 168960875) is (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2C(=O)NCC(C)C.

What is the InChIKey of (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is ITEDIEVTSBYAMB-PWMMPXSUSA-N. The full InChI is InChI=1S/C27H30FN7O3S/c1-16(2)11-29-26(36)25-22-14-34(39(37,38)24-13-30-33(4)32-24)15-27(22,25)21-10-18-12-31-35(23(18)9-17(21)3)20-7-5-19(28)6-8-20/h5-10,12-13,16,22,25H,11,14-15H2,1-4H3,(H,29,36)/t22-,25+,27+/m1/s1.

What are the key properties of (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-(2-methylpropyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 168960875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).