(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

C22H23FN6O4S — CID 145446151

About (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 145446151) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 145446151
• Molecular Formula: C22H23FN6O4S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.15
• IUPAC Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: COc1nn(-c2cnc(C)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H23FN6O4S/c1-13-24-10-18(11-25-13)28-12-15(22(27-28)33-2)9-26-21(30)20-14-7-17(8-14)29(20)34(31,32)19-5-3-16(23)4-6-19/h3-6,10-12,14,17,20H,7-9H2,1-2H3,(H,26,30)/t14?,17?,20-/m0/s1
• InChIKey: NAPICOWFMBGVEW-GAGFWEIESA-N
• XLogP: 1.59
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	1.59
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-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 145446151) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is COc1nn(-c2cnc(C)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is NAPICOWFMBGVEW-GAGFWEIESA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-13-24-10-18(11-25-13)28-12-15(22(27-28)33-2)9-26-21(30)20-14-7-17(8-14)29(20)34(31,32)19-5-3-16(23)4-6-19/h3-6,10-12,14,17,20H,7-9H2,1-2H3,(H,26,30)/t14?,17?,20-/m0/s1.

What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 1.59, 7 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-[[3-methoxy-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 145446151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).