5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C28H29F3N6O2 — CID 130319022

About 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130319022) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130319022
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: C=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(OC2CCN(C)C3(CCC3)C2)nc1
• InChI: InChI=1S/C28H29F3N6O2/c1-18-36(20-13-22(28(29,30)31)23(15-32)33-17-20)25(38)27(10-4-11-27)37(18)19-5-6-24(34-16-19)39-21-7-12-35(2)26(14-21)8-3-9-26/h5-6,13,16-17,21H,1,3-4,7-12,14H2,2H3
• InChIKey: CRAGJJUNPHWONK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130319022) is 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(OC2CCN(C)C3(CCC3)C2)nc1.

What is the InChIKey of 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is CRAGJJUNPHWONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-18-36(20-13-22(28(29,30)31)23(15-32)33-17-20)25(38)27(10-4-11-27)37(18)19-5-6-24(34-16-19)39-21-7-12-35(2)26(14-21)8-3-9-26/h5-6,13,16-17,21H,1,3-4,7-12,14H2,2H3.

What are the key properties of 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 538.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130319022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).