2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

C37H33ClF5N9O5 — CID 178163025

About 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 178163025) has the molecular formula C37H33ClF5N9O5 and a molecular weight of 814.17 g/mol. Its IUPAC name is 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 178163025
• Molecular Formula: C37H33ClF5N9O5
• Molecular Weight: 814.17 g/mol
• Exact Mass: 813.22
• IUPAC Name: 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc(CN5CCC5)c(Cl)c4F)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2F)c1O
• InChI: InChI=1S/C37H33ClF5N9O5/c1-18-31(54)29(45-17-44-18)34(56)50-12-8-36(9-13-50)26-30(19(2)57-36)51(16-25(53)46-24-7-5-21(14-23(24)39)37(41,42)43)35-47-32(48-52(35)33(26)55)22-6-4-20(27(38)28(22)40)15-49-10-3-11-49/h4-7,14,17,19,54H,3,8-13,15-16H2,1-2H3,(H,46,53)
• InChIKey: MZUQXYDXYGQEPX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.17
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 178163025) is 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc(CN5CCC5)c(Cl)c4F)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2F)c1O.

What is the InChIKey of 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MZUQXYDXYGQEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF5N9O5/c1-18-31(54)29(45-17-44-18)34(56)50-12-8-36(9-13-50)26-30(19(2)57-36)51(16-25(53)46-24-7-5-21(14-23(24)39)37(41,42)43)35-47-32(48-52(35)33(26)55)22-6-4-20(27(38)28(22)40)15-49-10-3-11-49/h4-7,14,17,19,54H,3,8-13,15-16H2,1-2H3,(H,46,53).

What are the key properties of 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 814.17 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[4-(azetidin-1-ylmethyl)-3-chloro-2-fluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 178163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).