(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C23H22F3N3O2S — CID 10434432

IUPAC(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(C#Cc3ccccn3)ccc2C1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)15-29-14-22(28-32(29,30)31)19-7-8-20(22)13-18-11-16(4-6-17(18)12-19)5-9-21-3-1-2-10-27-21/h1-4,6,10-11,19-20,28H,7-8,12-15H2/t19-,20+,22-/m1/s1
InChIKeyVRZHVYYWJNNMJC-RZUBCFFCSA-N
MW461.51 g/mol
LogP3.06
Rot. Bonds1

About (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 10434432) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID10434432
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(C#Cc3ccccn3)ccc2C1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)15-29-14-22(28-32(29,30)31)19-7-8-20(22)13-18-11-16(4-6-17(18)12-19)5-9-21-3-1-2-10-27-21/h1-4,6,10-11,19-20,28H,7-8,12-15H2/t19-,20+,22-/m1/s1
InChIKeyVRZHVYYWJNNMJC-RZUBCFFCSA-N
XLogP3.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

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Related Compounds

(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631381
(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylic acid
CID 23571113
(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide
CID 162134747
(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carbohydrazide
CID 71121126
(1'S,4R,10'R)-5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631424
5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571209
5'-[5-(3,3-difluoropiperidin-1-yl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 22148021
(1'S,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 124935765
(1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58742066
(1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631357
2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide
CID 22148034
(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90250241

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 10434432) is (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(C#Cc3ccccn3)ccc2C1.
What is the InChIKey of (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is VRZHVYYWJNNMJC-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-23(25,26)15-29-14-22(28-32(29,30)31)19-7-8-20(22)13-18-11-16(4-6-17(18)12-19)5-9-21-3-1-2-10-27-21/h1-4,6,10-11,19-20,28H,7-8,12-15H2/t19-,20+,22-/m1/s1.
What are the key properties of (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 461.51 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-5'-(2-pyridin-2-ylethynyl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 10434432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).