5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C21H15F3N6OS — CID 162569355

IUPAC5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4cn[nH]c4c3)C3SC32)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)14-6-13(10-26-16(14)8-25)29-17-18(32-17)30(20(19(29)31)4-1-5-20)12-3-2-11-9-27-28-15(11)7-12/h2-3,6-7,9-10,17-18H,1,4-5H2,(H,27,28)
InChIKeyHSIRJELTBBRFPQ-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.02
Rot. Bonds2

About 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162569355) has the molecular formula C21H15F3N6OS and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID162569355
Molecular FormulaC21H15F3N6OS
Molecular Weight456.45 g/mol
Exact Mass456.10
IUPAC Name5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4cn[nH]c4c3)C3SC32)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)14-6-13(10-26-16(14)8-25)29-17-18(32-17)30(20(19(29)31)4-1-5-20)12-3-2-11-9-27-28-15(11)7-12/h2-3,6-7,9-10,17-18H,1,4-5H2,(H,27,28)
InChIKeyHSIRJELTBBRFPQ-UHFFFAOYSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162569355) is 5-[5-(1H-indazol-6-yl)-3-oxospiro[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-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(1H-indazol-6-yl)-3-oxospiro[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(c3ccc4cn[nH]c4c3)C3SC32)cc1C(F)(F)F.
What is the InChIKey of 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is HSIRJELTBBRFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6OS/c22-21(23,24)14-6-13(10-26-16(14)8-25)29-17-18(32-17)30(20(19(29)31)4-1-5-20)12-3-2-11-9-27-28-15(11)7-12/h2-3,6-7,9-10,17-18H,1,4-5H2,(H,27,28).
What are the key properties of 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 456.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162569355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).