2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

C26H25F8N5O2S — CID 156892697

About 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 156892697) has the molecular formula C26H25F8N5O2S and a molecular weight of 623.57 g/mol. Its IUPAC name is 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 156892697
• Molecular Formula: C26H25F8N5O2S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 623.16
• IUPAC Name: 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
• SMILES: N#CN1CCC2CC21C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1
• InChI: InChI=1S/C26H25F8N5O2S/c27-18-11-16(13-36-14-18)22(23(40)37-19-5-8-25(28,29)9-6-19)39(24(41)26-12-17(26)7-10-38(26)15-35)20-1-3-21(4-2-20)42(30,31,32,33)34/h1-4,11,13-14,17,19,22H,5-10,12H2,(H,37,40)
• InChIKey: VPNGTHJNROWKQW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	6.59
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 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (CID 156892697) is 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is N#CN1CCC2CC21C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.

What is the InChIKey of 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is VPNGTHJNROWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F8N5O2S/c27-18-11-16(13-36-14-18)22(23(40)37-19-5-8-25(28,29)9-6-19)39(24(41)26-12-17(26)7-10-38(26)15-35)20-1-3-21(4-2-20)42(30,31,32,33)34/h1-4,11,13-14,17,19,22H,5-10,12H2,(H,37,40).

What are the key properties of 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?

2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 156892697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).