N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide

C34H27ClF3N9O5 — CID 177162517

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide (PubChem CID 177162517) has the molecular formula C34H27ClF3N9O5 and a molecular weight of 734.10 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide
• PubChem CID: 177162517
• Molecular Formula: C34H27ClF3N9O5
• Molecular Weight: 734.10 g/mol
• Exact Mass: 733.18
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide
• SMILES: Cc1cnc2cc(-c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCN(C(=O)c4ncccc4O)CC3)OC5)ccn12
• InChI: InChI=1S/C34H27ClF3N9O5/c1-18-15-40-25-13-19(6-10-45(18)25)29-42-32-46(16-26(49)41-22-5-4-20(14-21(22)35)34(36,37)38)23-17-52-33(27(23)30(50)47(32)43-29)7-11-44(12-8-33)31(51)28-24(48)3-2-9-39-28/h2-6,9-10,13-15,48H,7-8,11-12,16-17H2,1H3,(H,41,49)
• InChIKey: OYSDZRXXVYJPON-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 161.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.10
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide (CID 177162517) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide is Cc1cnc2cc(-c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCN(C(=O)c4ncccc4O)CC3)OC5)ccn12.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide?

The InChIKey is OYSDZRXXVYJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N9O5/c1-18-15-40-25-13-19(6-10-45(18)25)29-42-32-46(16-26(49)41-22-5-4-20(14-21(22)35)34(36,37)38)23-17-52-33(27(23)30(50)47(32)43-29)7-11-44(12-8-33)31(51)28-24(48)3-2-9-39-28/h2-6,9-10,13-15,48H,7-8,11-12,16-17H2,1H3,(H,41,49).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide has a molecular weight of 734.10 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-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]acetamide is sourced from PubChem (CID 177162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).