2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide

C32H30ClF3N10O5 — CID 177162889

About 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 177162889) has the molecular formula C32H30ClF3N10O5 and a molecular weight of 727.10 g/mol. Its IUPAC name is 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 177162889
• Molecular Formula: C32H30ClF3N10O5
• Molecular Weight: 727.10 g/mol
• Exact Mass: 726.20
• IUPAC Name: 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: NCC1C=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)C=CN1N
• InChI: InChI=1S/C32H30ClF3N10O5/c33-20-13-18(32(34,35)36)3-4-21(20)40-24(48)15-44-22-16-51-31(6-10-43(11-7-31)29(50)26-23(47)2-1-8-39-26)25(22)28(49)46-30(44)41-27(42-46)17-5-9-45(38)19(12-17)14-37/h1-5,8-9,12-13,19,47H,6-7,10-11,14-16,37-38H2,(H,40,48)
• InChIKey: YGRICCHHHHPLBI-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 199.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.10
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 177162889) is 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide is NCC1C=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)C=CN1N.

What is the InChIKey of 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YGRICCHHHHPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N10O5/c33-20-13-18(32(34,35)36)3-4-21(20)40-24(48)15-44-22-16-51-31(6-10-43(11-7-31)29(50)26-23(47)2-1-8-39-26)25(22)28(49)46-30(44)41-27(42-46)17-5-9-45(38)19(12-17)14-37/h1-5,8-9,12-13,19,47H,6-7,10-11,14-16,37-38H2,(H,40,48).

What are the key properties of 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide?

2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 727.10 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-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-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 177162889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).