5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H21F3N6O2S — CID 130298715

About 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130298715) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130298715
• Molecular Formula: C24H21F3N6O2S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.14
• IUPAC Name: 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4C[C@H]5C[C@H]4CN5)nc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H21F3N6O2S/c25-24(26,27)17-8-16(12-30-18(17)9-28)32-21(34)23(4-1-5-23)33(22(32)36)15-2-3-20(31-11-15)35-19-7-14-6-13(19)10-29-14/h2-3,8,11-14,19,29H,1,4-7,10H2/t13-,14+,19?/m0/s1
• InChIKey: IZZJASCZUYISRW-PFCANICASA-N
• XLogP: 3.56
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130298715) is 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4C[C@H]5C[C@H]4CN5)nc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is IZZJASCZUYISRW-PFCANICASA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c25-24(26,27)17-8-16(12-30-18(17)9-28)32-21(34)23(4-1-5-23)33(22(32)36)15-2-3-20(31-11-15)35-19-7-14-6-13(19)10-29-14/h2-3,8,11-14,19,29H,1,4-7,10H2/t13-,14+,19?/m0/s1.

What are the key properties of 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 514.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[6-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130298715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).