[[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide

C20H17F3N8OS — CID 177235768

About [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide

[[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 177235768) has the molecular formula C20H17F3N8OS and a molecular weight of 474.47 g/mol. Its IUPAC name is [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide
• PubChem CID: 177235768
• Molecular Formula: C20H17F3N8OS
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.12
• IUPAC Name: [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide
• SMILES: CCS(=O)(=NC#N)c1nn2c(C3CC3)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C20H17F3N8OS/c1-3-33(32,27-10-24)19-16(17-25-7-6-13(11-4-5-11)31(17)29-19)18-28-12-8-15(20(21,22)23)26-9-14(12)30(18)2/h6-9,11H,3-5H2,1-2H3
• InChIKey: SKENMEQNNIQGGK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 114.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide?

The IUPAC name of [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide (CID 177235768) is [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide.

What is the SMILES notation for [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide?

The canonical SMILES for [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide is CCS(=O)(=NC#N)c1nn2c(C3CC3)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide?

The InChIKey is SKENMEQNNIQGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8OS/c1-3-33(32,27-10-24)19-16(17-25-7-6-13(11-4-5-11)31(17)29-19)18-28-12-8-15(20(21,22)23)26-9-14(12)30(18)2/h6-9,11H,3-5H2,1-2H3.

What are the key properties of [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide?

[[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 474.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 177235768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).