(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

C24H19F7N6O4S — CID 134191870

About (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191870) has the molecular formula C24H19F7N6O4S and a molecular weight of 620.51 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 134191870
• Molecular Formula: C24H19F7N6O4S
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.11
• IUPAC Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H19F7N6O4S/c25-14-1-3-17(4-2-14)42(39,40)37-16-5-12(6-16)19(37)20(38)32-10-15-7-18(36-22(35-15)41-11-23(26,27)28)13-8-33-21(34-9-13)24(29,30)31/h1-4,7-9,12,16,19H,5-6,10-11H2,(H,32,38)/t12?,16?,19-/m0/s1
• InChIKey: OOMWFGSPCQBPNF-ZXNWCJJNSA-N
• XLogP: 3.50
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191870) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is OOMWFGSPCQBPNF-ZXNWCJJNSA-N. The full InChI is InChI=1S/C24H19F7N6O4S/c25-14-1-3-17(4-2-14)42(39,40)37-16-5-12(6-16)19(37)20(38)32-10-15-7-18(36-22(35-15)41-11-23(26,27)28)13-8-33-21(34-9-13)24(29,30)31/h1-4,7-9,12,16,19H,5-6,10-11H2,(H,32,38)/t12?,16?,19-/m0/s1.

What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 620.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).