(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide

C39H44ClF3N6O10S — CID 175873966

About (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 175873966) has the molecular formula C39H44ClF3N6O10S and a molecular weight of 881.33 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 175873966
• Molecular Formula: C39H44ClF3N6O10S
• Molecular Weight: 881.33 g/mol
• Exact Mass: 880.25
• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(S(=O)(=O)NCCOCCOCCOCCOCCO)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C39H44ClF3N6O10S/c40-32-4-2-1-3-31(32)36(37(52)47-28-23-39(42,43)24-28)48(38(53)33-5-6-35(51)49(33)34-19-26(25-44)7-8-45-34)29-20-27(41)21-30(22-29)60(54,55)46-9-11-56-13-15-58-17-18-59-16-14-57-12-10-50/h1-4,7-8,19-22,28,33,36,46,50H,5-6,9-18,23-24H2,(H,47,52)/t33-,36?/m0/s1
• InChIKey: YBKQUTKEHOTRJC-LUEXLKCISA-N
• XLogP: 3.27
• TPSA: 209.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.33
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 175873966) is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(S(=O)(=O)NCCOCCOCCOCCOCCO)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is YBKQUTKEHOTRJC-LUEXLKCISA-N. The full InChI is InChI=1S/C39H44ClF3N6O10S/c40-32-4-2-1-3-31(32)36(37(52)47-28-23-39(42,43)24-28)48(38(53)33-5-6-35(51)49(33)34-19-26(25-44)7-8-45-34)29-20-27(41)21-30(22-29)60(54,55)46-9-11-56-13-15-58-17-18-59-16-14-57-12-10-50/h1-4,7-8,19-22,28,33,36,46,50H,5-6,9-18,23-24H2,(H,47,52)/t33-,36?/m0/s1.

What are the key properties of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 881.33 g/mol, XLogP of 3.27, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 175873966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).