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

C27H30F7N5O3S — CID 156893573

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156893573) has the molecular formula C27H30F7N5O3S and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156893573
• Molecular Formula: C27H30F7N5O3S
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.20
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccncc1C(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/C27H30F7N5O3S/c1-17-9-12-36-14-21(17)23(24(40)37-18-7-10-27(28,29)11-8-18)39(25(41)22-13-26(2,42)15-38(22)16-35)19-3-5-20(6-4-19)43(30,31,32,33)34/h3-6,9,12,14,18,22-23,42H,7-8,10-11,13,15H2,1-2H3,(H,37,40)
• InChIKey: SUVLRHHQFHHFFK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
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 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156893573) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-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-methyl-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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is Cc1ccncc1C(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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SUVLRHHQFHHFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N5O3S/c1-17-9-12-36-14-21(17)23(24(40)37-18-7-10-27(28,29)11-8-18)39(25(41)22-13-26(2,42)15-38(22)16-35)19-3-5-20(6-4-19)43(30,31,32,33)34/h3-6,9,12,14,18,22-23,42H,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-methyl-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-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 637.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156893573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).