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

C30H28FN7O3S — CID 168960968

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

(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 168960968) has the molecular formula C30H28FN7O3S and a molecular weight of 585.67 g/mol. Its IUPAC name is (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 168960968
• Molecular Formula: C30H28FN7O3S
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.20
• IUPAC Name: (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-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)N(C)c1ccccc1
• InChI: InChI=1S/C30H28FN7O3S/c1-19-13-26-20(15-33-38(26)23-11-9-21(31)10-12-23)14-24(19)30-18-37(42(40,41)27-16-32-36(3)34-27)17-25(30)28(30)29(39)35(2)22-7-5-4-6-8-22/h4-16,25,28H,17-18H2,1-3H3/t25-,28+,30+/m0/s1
• InChIKey: BRCFVBDVHHLEPZ-GHQLXFMHSA-N
• XLogP: 3.45
• TPSA: 106.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 168960968) is (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

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

The canonical SMILES for (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-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)N(C)c1ccccc1.

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

The InChIKey is BRCFVBDVHHLEPZ-GHQLXFMHSA-N. The full InChI is InChI=1S/C30H28FN7O3S/c1-19-13-26-20(15-33-38(26)23-11-9-21(31)10-12-23)14-24(19)30-18-37(42(40,41)27-16-32-36(3)34-27)17-25(30)28(30)29(39)35(2)22-7-5-4-6-8-22/h4-16,25,28H,17-18H2,1-3H3/t25-,28+,30+/m0/s1.

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

(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methyl-3-(2-methyltriazol-4-yl)sulfonyl-N-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 168960968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).