azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone

C26H26FN7O3S — CID 168960914

About azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone

azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 168960914) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 g/mol. Its IUPAC name is azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone
• PubChem CID: 168960914
• Molecular Formula: C26H26FN7O3S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@H]1[C@@H]2C(=O)N1CCC1
• InChI: InChI=1S/C26H26FN7O3S/c1-16-10-22-17(12-29-34(22)19-6-4-18(27)5-7-19)11-20(16)26-15-33(38(36,37)23-13-28-31(2)30-23)14-21(26)24(26)25(35)32-8-3-9-32/h4-7,10-13,21,24H,3,8-9,14-15H2,1-2H3/t21-,24+,26+/m0/s1
• InChIKey: RILVFFUEFZRHKX-BBVWWWHTSA-N
• XLogP: 2.02
• TPSA: 106.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone?

The IUPAC name of azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone (CID 168960914) is azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone.

What is the SMILES notation for azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone?

The canonical SMILES for azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@H]1[C@@H]2C(=O)N1CCC1.

What is the InChIKey of azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone?

The InChIKey is RILVFFUEFZRHKX-BBVWWWHTSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-16-10-22-17(12-29-34(22)19-6-4-18(27)5-7-19)11-20(16)26-15-33(38(36,37)23-13-28-31(2)30-23)14-21(26)24(26)25(35)32-8-3-9-32/h4-7,10-13,21,24H,3,8-9,14-15H2,1-2H3/t21-,24+,26+/m0/s1.

What are the key properties of azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone?

azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 535.61 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 168960914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).