4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide

C27H27F8N5O2S — CID 156893262

About 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide

4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 156893262) has the molecular formula C27H27F8N5O2S and a molecular weight of 637.60 g/mol. Its IUPAC name is 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 156893262
• Molecular Formula: C27H27F8N5O2S
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.18
• IUPAC Name: 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide
• SMILES: N#CN1C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)CCC12CC2
• InChI: InChI=1S/C27H27F8N5O2S/c28-18-13-17(14-37-15-18)23(24(41)38-19-5-9-27(29,30)10-6-19)40(20-1-3-21(4-2-20)43(31,32,33,34)35)25(42)22-7-8-26(11-12-26)39(22)16-36/h1-4,13-15,19,22-23H,5-12H2,(H,38,41)
• InChIKey: MBCXRTFPTNDLLF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	7.12
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 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide (CID 156893262) is 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The canonical SMILES for 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide is N#CN1C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)CCC12CC2.

What is the InChIKey of 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is MBCXRTFPTNDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F8N5O2S/c28-18-13-17(14-37-15-18)23(24(41)38-19-5-9-27(29,30)10-6-19)40(20-1-3-21(4-2-20)43(31,32,33,34)35)25(42)22-7-8-26(11-12-26)39(22)16-36/h1-4,13-15,19,22-23H,5-12H2,(H,38,41).

What are the key properties of 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide?

4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 637.60 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 156893262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).