methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C22H23N5O5S — CID 137288611

About methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137288611) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 137288611
• Molecular Formula: C22H23N5O5S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.14
• IUPAC Name: methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc(S(C)=O)cc3)c3c(=O)[nH]ccc32)CO1
• InChI: InChI=1S/C22H23N5O5S/c1-31-21(29)17-7-9-22(10-11-23,13-32-17)27-16-8-12-24-20(28)18(16)19(26-27)25-14-3-5-15(6-4-14)33(2)30/h3-6,8,12,17H,7,9-10,13H2,1-2H3,(H,24,28)(H,25,26)/t17-,22-,33?/m0/s1
• InChIKey: GTCJRWKCUGGBAT-DLJZNNCSSA-N
• XLogP: 2.17
• TPSA: 139.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137288611) is methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is COC(=O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc(S(C)=O)cc3)c3c(=O)[nH]ccc32)CO1.

What is the InChIKey of methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is GTCJRWKCUGGBAT-DLJZNNCSSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-31-21(29)17-7-9-22(10-11-23,13-32-17)27-16-8-12-24-20(28)18(16)19(26-27)25-14-3-5-15(6-4-14)33(2)30/h3-6,8,12,17H,7,9-10,13H2,1-2H3,(H,24,28)(H,25,26)/t17-,22-,33?/m0/s1.

What are the key properties of methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137288611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).