(2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C29H33F8N5O2S — CID 166040808

About (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040808) has the molecular formula C29H33F8N5O2S and a molecular weight of 667.67 g/mol. Its IUPAC name is (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040808
• Molecular Formula: C29H33F8N5O2S
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.22
• IUPAC Name: (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C1CCN(C#N)[C@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1
• InChI: InChI=1S/C29H33F8N5O2S/c1-28(2,3)23-10-13-41(17-38)25(23)27(44)42(21-4-6-22(7-5-21)45(33,34,35,36)37)24(18-14-19(30)16-39-15-18)26(43)40-20-8-11-29(31,32)12-9-20/h4-7,14-16,20,23-25H,8-13H2,1-3H3,(H,40,43)/t23?,24?,25-/m1/s1
• InChIKey: KTDWMLVEMVOUKC-DDJHWDJXSA-N
• XLogP: 7.86
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040808) is (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)C1CCN(C#N)[C@H]1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.

What is the InChIKey of (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is KTDWMLVEMVOUKC-DDJHWDJXSA-N. The full InChI is InChI=1S/C29H33F8N5O2S/c1-28(2,3)23-10-13-41(17-38)25(23)27(44)42(21-4-6-22(7-5-21)45(33,34,35,36)37)24(18-14-19(30)16-39-15-18)26(43)40-20-8-11-29(31,32)12-9-20/h4-7,14-16,20,23-25H,8-13H2,1-3H3,(H,40,43)/t23?,24?,25-/m1/s1.

What are the key properties of (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 667.67 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).