1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide

C26H25F8N5O3S — CID 156894426

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

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide (PubChem CID 156894426) has the molecular formula C26H25F8N5O3S and a molecular weight of 639.57 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 156894426
• Molecular Formula: C26H25F8N5O3S
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.16
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide
• SMILES: N#CN1CCC(=O)C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1
• InChI: InChI=1S/C26H25F8N5O3S/c27-17-11-16(12-36-13-17)23(24(41)37-18-5-8-26(28,29)9-6-18)39(25(42)21-14-38(15-35)10-7-22(21)40)19-1-3-20(4-2-19)43(30,31,32,33)34/h1-4,11-13,18,21,23H,5-10,14H2,(H,37,41)
• InChIKey: PNMKQBRXXDTJRF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide (CID 156894426) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide is N#CN1CCC(=O)C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1.

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

The InChIKey is PNMKQBRXXDTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F8N5O3S/c27-17-11-16(12-36-13-17)23(24(41)37-18-5-8-26(28,29)9-6-18)39(25(42)21-14-38(15-35)10-7-22(21)40)19-1-3-20(4-2-19)43(30,31,32,33)34/h1-4,11-13,18,21,23H,5-10,14H2,(H,37,41).

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

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide has a molecular weight of 639.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 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-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 156894426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).