1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone

C43H46ClF3N6O4 — CID 170697257

About 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone

1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 170697257) has the molecular formula C43H46ClF3N6O4 and a molecular weight of 803.33 g/mol. Its IUPAC name is 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 170697257
• Molecular Formula: C43H46ClF3N6O4
• Molecular Weight: 803.33 g/mol
• Exact Mass: 802.32
• IUPAC Name: 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CC2(C1)CN(C(C)=O)C2
• InChI: InChI=1S/C43H46ClF3N6O4/c1-25(54)52-21-41(22-52)15-30(16-41)49-19-28-9-8-27(14-36(28)56-3)39-38(44)33(12-13-48-39)32-6-5-7-34(37(32)43(45,46)47)35-11-10-29(40(51-35)57-4)20-50-31-17-42(18-31)23-53(24-42)26(2)55/h5-14,30-31,49-50H,15-24H2,1-4H3
• InChIKey: HYYMRTMDHHBQDK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.33
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone (CID 170697257) is 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CC2(C1)CN(C(C)=O)C2.

What is the InChIKey of 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The InChIKey is HYYMRTMDHHBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClF3N6O4/c1-25(54)52-21-41(22-52)15-30(16-41)49-19-28-9-8-27(14-36(28)56-3)39-38(44)33(12-13-48-39)32-6-5-7-34(37(32)43(45,46)47)35-11-10-29(40(51-35)57-4)20-50-31-17-42(18-31)23-53(24-42)26(2)55/h5-14,30-31,49-50H,15-24H2,1-4H3.

What are the key properties of 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone?

1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 803.33 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 170697257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).