5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C30H33F3N8O3S — CID 169489744

About 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 169489744) has the molecular formula C30H33F3N8O3S and a molecular weight of 642.71 g/mol. Its IUPAC name is 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 169489744
• Molecular Formula: C30H33F3N8O3S
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.23
• IUPAC Name: 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CCCC1NN(C)C2C(=O)NC(c3cc(N4C(=S)N(c5cnc(C#N)c(C(F)(F)F)c5)C(=O)C45CCC5)ccc3OCC)NC12
• InChI: InChI=1S/C30H33F3N8O3S/c1-4-7-20-23-24(39(3)38-20)26(42)37-25(36-23)18-12-16(8-9-22(18)44-5-2)41-28(45)40(27(43)29(41)10-6-11-29)17-13-19(30(31,32)33)21(14-34)35-15-17/h8-9,12-13,15,20,23-25,36,38H,4-7,10-11H2,1-3H3,(H,37,42)
• InChIKey: HBYHEXVFGLXCGB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 125.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 169489744) is 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-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-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CCCC1NN(C)C2C(=O)NC(c3cc(N4C(=S)N(c5cnc(C#N)c(C(F)(F)F)c5)C(=O)C45CCC5)ccc3OCC)NC12.

What is the InChIKey of 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is HBYHEXVFGLXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3S/c1-4-7-20-23-24(39(3)38-20)26(42)37-25(36-23)18-12-16(8-9-22(18)44-5-2)41-28(45)40(27(43)29(41)10-6-11-29)17-13-19(30(31,32)33)21(14-34)35-15-17/h8-9,12-13,15,20,23-25,36,38H,4-7,10-11H2,1-3H3,(H,37,42).

What are the key properties of 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 642.71 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 169489744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).