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N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide

C28H24ClF3N6O4S — CID 156621536

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
SMILESCN1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O
InChIInChI=1S/C28H24ClF3N6O4S/c1-36-16-23(38(43(36,41)42)24-11-17(15-33)9-10-34-24)27(40)37(20-6-4-5-18(30)12-20)25(21-7-2-3-8-22(21)29)26(39)35-19-13-28(31,32)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,35,39)
InChIKeyORUVRAVGPWHFEU-UHFFFAOYSA-N
MW633.05 g/mol
LogP3.80
Rot. Bonds7

About N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (PubChem CID 156621536) has the molecular formula C28H24ClF3N6O4S and a molecular weight of 633.05 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
PubChem CID156621536
Molecular FormulaC28H24ClF3N6O4S
Molecular Weight633.05 g/mol
Exact Mass632.12
IUPAC NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
SMILESCN1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)S1(=O)=O
InChIInChI=1S/C28H24ClF3N6O4S/c1-36-16-23(38(43(36,41)42)24-11-17(15-33)9-10-34-24)27(40)37(20-6-4-5-18(30)12-20)25(21-7-2-3-8-22(21)29)26(39)35-19-13-28(31,32)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,35,39)
InChIKeyORUVRAVGPWHFEU-UHFFFAOYSA-N
XLogP3.80
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.05
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide (CID 156621536) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is CN1CC(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 N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide?
The InChIKey is ORUVRAVGPWHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O4S/c1-36-16-23(38(43(36,41)42)24-11-17(15-33)9-10-34-24)27(40)37(20-6-4-5-18(30)12-20)25(21-7-2-3-8-22(21)29)26(39)35-19-13-28(31,32)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,35,39).
What are the key properties of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide?
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide has a molecular weight of 633.05 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide is sourced from PubChem (CID 156621536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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