1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H26F8N6O3S — CID 156894414

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156894414) has the molecular formula C25H26F8N6O3S and a molecular weight of 642.57 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894414
• Molecular Formula: C25H26F8N6O3S
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.17
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC1(O)CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)n2)N(C#N)C1
• InChI: InChI=1S/C25H26F8N6O3S/c1-24(42)10-19(38(13-24)14-34)23(41)39(16-2-4-17(5-3-16)43(29,30,31,32)33)21(18-11-35-12-20(26)37-18)22(40)36-15-6-8-25(27,28)9-7-15/h2-5,11-12,15,19,21,42H,6-10,13H2,1H3,(H,36,40)
• InChIKey: INAWJKSMFHZTEK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	5.35
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-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156894414) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CC1(O)CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)n2)N(C#N)C1.

What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is INAWJKSMFHZTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8N6O3S/c1-24(42)10-19(38(13-24)14-34)23(41)39(16-2-4-17(5-3-16)43(29,30,31,32)33)21(18-11-35-12-20(26)37-18)22(40)36-15-6-8-25(27,28)9-7-15/h2-5,11-12,15,19,21,42H,6-10,13H2,1H3,(H,36,40).

What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 642.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(6-fluoropyrazin-2-yl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).