1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H28F5N5O4S — CID 166040597

About 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040597) has the molecular formula C25H28F5N5O4S and a molecular weight of 589.59 g/mol. Its IUPAC name is 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040597
• Molecular Formula: C25H28F5N5O4S
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.18
• IUPAC Name: 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: COC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CC(C)(O)C2)c2cccnc2)N(C#N)C1
• InChI: InChI=1S/C25H28F5N5O4S/c1-25(38)11-17(12-25)33-23(36)22(16-4-3-9-32-13-16)35(24(37)21-10-19(39-2)14-34(21)15-31)18-5-7-20(8-6-18)40(26,27,28,29)30/h3-9,13,17,19,21-22,38H,10-12,14H2,1-2H3,(H,33,36)
• InChIKey: JEZHKCGBQUFFGZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040597) is 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is COC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CC(C)(O)C2)c2cccnc2)N(C#N)C1.

What is the InChIKey of 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is JEZHKCGBQUFFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N5O4S/c1-25(38)11-17(12-25)33-23(36)22(16-4-3-9-32-13-16)35(24(37)21-10-19(39-2)14-34(21)15-31)18-5-7-20(8-6-18)40(26,27,28,29)30/h3-9,13,17,19,21-22,38H,10-12,14H2,1-2H3,(H,33,36).

What are the key properties of 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 589.59 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).