5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H17F3N6O2S — CID 162607158

About 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162607158) has the molecular formula C24H17F3N6O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 162607158
• Molecular Formula: C24H17F3N6O2S
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.11
• IUPAC Name: 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(Oc4ncccn4)cc3)C3SC32)cc1C(F)(F)F
• InChI: InChI=1S/C24H17F3N6O2S/c25-24(26,27)17-11-15(13-31-18(17)12-28)32-19-20(36-19)33(23(21(32)34)7-1-8-23)14-3-5-16(6-4-14)35-22-29-9-2-10-30-22/h2-6,9-11,13,19-20H,1,7-8H2
• InChIKey: SCXMUSIGYVUIFZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162607158) is 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(Oc4ncccn4)cc3)C3SC32)cc1C(F)(F)F.

What is the InChIKey of 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is SCXMUSIGYVUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2S/c25-24(26,27)17-11-15(13-31-18(17)12-28)32-19-20(36-19)33(23(21(32)34)7-1-8-23)14-3-5-16(6-4-14)35-22-29-9-2-10-30-22/h2-6,9-11,13,19-20H,1,7-8H2.

What are the key properties of 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 510.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162607158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).