(2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C28H32F7N5O3S — CID 167621072

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

(2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 167621072) has the molecular formula C28H32F7N5O3S and a molecular weight of 651.65 g/mol. Its IUPAC name is (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 167621072
• Molecular Formula: C28H32F7N5O3S
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.21
• IUPAC Name: (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccncc1[C@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1CC(C)(C)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C28H32F7N5O3S/c1-27(2)14-22(39(16-27)17-36)26(42)40(19-4-6-20(7-5-19)44(31,32,33,34)35)24(21-15-37-13-10-23(21)43-3)25(41)38-18-8-11-28(29,30)12-9-18/h4-7,10,13,15,18,22,24H,8-9,11-12,14,16H2,1-3H3,(H,38,41)/t22-,24-/m1/s1
• InChIKey: XUPUVSDBTAELFE-ISKFKSNPSA-N
• XLogP: 7.10
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 167621072) is (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is COc1ccncc1[C@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1CC(C)(C)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1.

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

The InChIKey is XUPUVSDBTAELFE-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H32F7N5O3S/c1-27(2)14-22(39(16-27)17-36)26(42)40(19-4-6-20(7-5-19)44(31,32,33,34)35)24(21-15-37-13-10-23(21)43-3)25(41)38-18-8-11-28(29,30)12-9-18/h4-7,10,13,15,18,22,24H,8-9,11-12,14,16H2,1-3H3,(H,38,41)/t22-,24-/m1/s1.

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

(2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 651.65 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4,4-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167621072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).