(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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

C25H26F3N5O2S — CID 58631447

IUPAC(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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
SMILESCn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccnc1
InChIInChI=1S/C25H26F3N5O2S/c1-32-23(18-3-2-8-29-13-18)12-22(30-32)17-5-4-16-10-20-6-7-21(11-19(16)9-17)24(20)14-33(15-25(26,27)28)36(34,35)31-24/h2-5,8-9,12-13,20-21,31H,6-7,10-11,14-15H2,1H3/t20-,21+,24-/m1/s1
InChIKeyRPCOBIZYEPWARF-ZFGGDYGUSA-N
MW517.58 g/mol
LogP3.72
Rot. Bonds3

About (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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

(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 (PubChem CID 58631447) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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.

Molecular Properties

Compound Name(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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
PubChem CID58631447
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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
SMILESCn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccnc1
InChIInChI=1S/C25H26F3N5O2S/c1-32-23(18-3-2-8-29-13-18)12-22(30-32)17-5-4-16-10-20-6-7-21(11-19(16)9-17)24(20)14-33(15-25(26,27)28)36(34,35)31-24/h2-5,8-9,12-13,20-21,31H,6-7,10-11,14-15H2,1H3/t20-,21+,24-/m1/s1
InChIKeyRPCOBIZYEPWARF-ZFGGDYGUSA-N
XLogP3.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-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 58631374
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
(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)-1,3,4-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 23571175
5'-[5-(4-methoxyphenyl)-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 23571214
(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'-(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
(1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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 71121149
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
(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 71049076
ethyl 3-[(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'-yl]-3-oxopropanoate
CID 71121156
(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

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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?
The IUPAC name of (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 58631447) is (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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.
What is the SMILES notation for (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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?
The canonical SMILES for (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 is Cn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccnc1.
What is the InChIKey of (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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?
The InChIKey is RPCOBIZYEPWARF-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-32-23(18-3-2-8-29-13-18)12-22(30-32)17-5-4-16-10-20-6-7-21(11-19(16)9-17)24(20)14-33(15-25(26,27)28)36(34,35)31-24/h2-5,8-9,12-13,20-21,31H,6-7,10-11,14-15H2,1H3/t20-,21+,24-/m1/s1.
What are the key properties of (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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?
(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 has a molecular weight of 517.58 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-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 is sourced from PubChem (CID 58631447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).