tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C32H30ClF3N6O6S — CID 156621523

About tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 156621523) has the molecular formula C32H30ClF3N6O6S and a molecular weight of 719.14 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
• PubChem CID: 156621523
• Molecular Formula: C32H30ClF3N6O6S
• Molecular Weight: 719.14 g/mol
• Exact Mass: 718.16
• IUPAC Name: tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O
• InChI: InChI=1S/C32H30ClF3N6O6S/c1-31(2,3)48-30(45)40-18-25(42(49(40,46)47)26-13-19(17-37)11-12-38-26)29(44)41(22-8-6-7-20(34)14-22)27(23-9-4-5-10-24(23)33)28(43)39-21-15-32(35,36)16-21/h4-14,21,25,27H,15-16,18H2,1-3H3,(H,39,43)
• InChIKey: HMCRPLRXTJCVGE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 153.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.14
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The IUPAC name of tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 156621523) is tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O.

What is the InChIKey of tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The InChIKey is HMCRPLRXTJCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6O6S/c1-31(2,3)48-30(45)40-18-25(42(49(40,46)47)26-13-19(17-37)11-12-38-26)29(44)41(22-8-6-7-20(34)14-22)27(23-9-4-5-10-24(23)33)28(43)39-21-15-32(35,36)16-21/h4-14,21,25,27H,15-16,18H2,1-3H3,(H,39,43).

What are the key properties of tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 719.14 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-5-(4-cyano-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 156621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).