(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide

C23H24F5N3O3S — CID 178179867

About (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 178179867) has the molecular formula C23H24F5N3O3S and a molecular weight of 517.52 g/mol. Its IUPAC name is (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 178179867
• Molecular Formula: C23H24F5N3O3S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.15
• IUPAC Name: (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCS(=O)(=O)N[C@H]1[C@@H]2C[C@@H]2N(C(=O)NCC(F)F)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C23H24F5N3O3S/c1-2-35(33,34)30-22-17-10-18(17)31(23(32)29-11-20(26)27)19(22)8-12-4-3-5-16(21(12)28)13-6-14(24)9-15(25)7-13/h3-7,9,17-20,22,30H,2,8,10-11H2,1H3,(H,29,32)/t17-,18+,19+,22+/m1/s1
• InChIKey: COBCEQQYODWVRB-GHDARCQNSA-N
• XLogP: 3.67
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide (CID 178179867) is (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide is CCS(=O)(=O)N[C@H]1[C@@H]2C[C@@H]2N(C(=O)NCC(F)F)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is COBCEQQYODWVRB-GHDARCQNSA-N. The full InChI is InChI=1S/C23H24F5N3O3S/c1-2-35(33,34)30-22-17-10-18(17)31(23(32)29-11-20(26)27)19(22)8-12-4-3-5-16(21(12)28)13-6-14(24)9-15(25)7-13/h3-7,9,17-20,22,30H,2,8,10-11H2,1H3,(H,29,32)/t17-,18+,19+,22+/m1/s1.

What are the key properties of (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 178179867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).