N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

C36H32ClF3N10O4 — CID 177162545

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (PubChem CID 177162545) has the molecular formula C36H32ClF3N10O4 and a molecular weight of 761.17 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• PubChem CID: 177162545
• Molecular Formula: C36H32ClF3N10O4
• Molecular Weight: 761.17 g/mol
• Exact Mass: 760.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• SMILES: Cc1n[nH]c(C(=O)N2CCC3(CCc4c3c(=O)n3nc(-c5ccc6cn(C)nc6c5)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)C3CCC32)c1O
• InChI: InChI=1S/C36H32ClF3N10O4/c1-17-30(52)29(44-43-17)33(54)48-12-11-35(21-6-8-25(21)48)10-9-26-28(35)32(53)50-34(42-31(46-50)18-3-4-19-15-47(2)45-24(19)13-18)49(26)16-27(51)41-23-7-5-20(14-22(23)37)36(38,39)40/h3-5,7,13-15,21,25,52H,6,8-12,16H2,1-2H3,(H,41,51)(H,43,44)
• InChIKey: LBISRBFOGIJDGL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 168.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.17
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (CID 177162545) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is Cc1n[nH]c(C(=O)N2CCC3(CCc4c3c(=O)n3nc(-c5ccc6cn(C)nc6c5)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)C3CCC32)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The InChIKey is LBISRBFOGIJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF3N10O4/c1-17-30(52)29(44-43-17)33(54)48-12-11-35(21-6-8-25(21)48)10-9-26-28(35)32(53)50-34(42-31(46-50)18-3-4-19-15-47(2)45-24(19)13-18)49(26)16-27(51)41-23-7-5-20(14-22(23)37)36(38,39)40/h3-5,7,13-15,21,25,52H,6,8-12,16H2,1-2H3,(H,41,51)(H,43,44).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide has a molecular weight of 761.17 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-11-(2-methylindazol-6-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is sourced from PubChem (CID 177162545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).