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

C27H30F7N5O4S — CID 156894501

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

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156894501) has the molecular formula C27H30F7N5O4S and a molecular weight of 653.62 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-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-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894501
• Molecular Formula: C27H30F7N5O4S
• Molecular Weight: 653.62 g/mol
• Exact Mass: 653.19
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccncc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)C1CC(C)(O)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C27H30F7N5O4S/c1-26(42)13-21(38(15-26)16-35)25(41)39(18-3-5-19(6-4-18)44(30,31,32,33)34)23(20-14-36-12-9-22(20)43-2)24(40)37-17-7-10-27(28,29)11-8-17/h3-6,9,12,14,17,21,23,42H,7-8,10-11,13,15H2,1-2H3,(H,37,40)
• InChIKey: CWXVDXMLAWZCQA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.62
LogP ≤ 5	5.82
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-(4-methoxy-3-pyridinyl)-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-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156894501) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-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-(4-methoxy-3-pyridinyl)-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-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is COc1ccncc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)C1CC(C)(O)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1.

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

The InChIKey is CWXVDXMLAWZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N5O4S/c1-26(42)13-21(38(15-26)16-35)25(41)39(18-3-5-19(6-4-18)44(30,31,32,33)34)23(20-14-36-12-9-22(20)43-2)24(40)37-17-7-10-27(28,29)11-8-17/h3-6,9,12,14,17,21,23,42H,7-8,10-11,13,15H2,1-2H3,(H,37,40).

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

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 653.62 g/mol, XLogP of 5.82, 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-[(4,4-difluorocyclohexyl)amino]-1-(4-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).