(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C24H20F5N5O3S — CID 134191856

About (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191856) has the molecular formula C24H20F5N5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 134191856
• Molecular Formula: C24H20F5N5O3S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.12
• IUPAC Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: CC12CC(C1)[C@@H](C(=O)NCc1cc(-c3cnc(C(F)(F)F)nc3)c(F)cn1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20F5N5O3S/c1-23-7-13(8-23)20(34(23)38(36,37)17-4-2-15(25)3-5-17)21(35)31-11-16-6-18(19(26)12-30-16)14-9-32-22(33-10-14)24(27,28)29/h2-6,9-10,12-13,20H,7-8,11H2,1H3,(H,31,35)/t13?,20-,23?/m0/s1
• InChIKey: USAGPZWYANUJPO-QIZZEPSZSA-N
• XLogP: 3.69
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191856) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is CC12CC(C1)[C@@H](C(=O)NCc1cc(-c3cnc(C(F)(F)F)nc3)c(F)cn1)N2S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is USAGPZWYANUJPO-QIZZEPSZSA-N. The full InChI is InChI=1S/C24H20F5N5O3S/c1-23-7-13(8-23)20(34(23)38(36,37)17-4-2-15(25)3-5-17)21(35)31-11-16-6-18(19(26)12-30-16)14-9-32-22(33-10-14)24(27,28)29/h2-6,9-10,12-13,20H,7-8,11H2,1H3,(H,31,35)/t13?,20-,23?/m0/s1.

What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-methyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).