(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H19F5N4O3S — CID 122490217

About (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 122490217) has the molecular formula C24H19F5N4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 122490217
• Molecular Formula: C24H19F5N4O3S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.11
• IUPAC Name: (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: O=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H19F5N4O3S/c25-16-2-4-17(5-3-16)37(35,36)33-12-14-8-19(14)21(33)22(34)30-9-13-1-6-20(26)18(7-13)15-10-31-23(32-11-15)24(27,28)29/h1-7,10-11,14,19,21H,8-9,12H2,(H,30,34)/t14-,19-,21-/m0/s1
• InChIKey: SCOGUDDRRAWXLE-JBYOLUDKSA-N
• XLogP: 3.77
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 122490217) is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SCOGUDDRRAWXLE-JBYOLUDKSA-N. The full InChI is InChI=1S/C24H19F5N4O3S/c25-16-2-4-17(5-3-16)37(35,36)33-12-14-8-19(14)21(33)22(34)30-9-13-1-6-20(26)18(7-13)15-10-31-23(32-11-15)24(27,28)29/h1-7,10-11,14,19,21H,8-9,12H2,(H,30,34)/t14-,19-,21-/m0/s1.

What are the key properties of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 122490217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).