2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

C21H17ClF3N5O2S — CID 141484057

About 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (PubChem CID 141484057) has the molecular formula C21H17ClF3N5O2S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
• PubChem CID: 141484057
• Molecular Formula: C21H17ClF3N5O2S
• Molecular Weight: 495.91 g/mol
• Exact Mass: 495.07
• IUPAC Name: 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1Cl
• InChI: InChI=1S/C21H17ClF3N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10,19,33H,2,5-6H2,1H3,(H,27,31)
• InChIKey: GMIZFRHDUAZCFA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.91
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (CID 141484057) is 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1Cl.

What is the InChIKey of 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The InChIKey is GMIZFRHDUAZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10,19,33H,2,5-6H2,1H3,(H,27,31).

What are the key properties of 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide has a molecular weight of 495.91 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is sourced from PubChem (CID 141484057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).