1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide

C24H28N4O5S — CID 27461683

About 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 27461683) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 27461683
• Molecular Formula: C24H28N4O5S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.18
• IUPAC Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1
• InChI: InChI=1S/C24H28N4O5S/c1-15-22-20(24(29)25-13-19-7-4-9-33-19)12-21(16-5-3-6-18(11-16)32-2)26-23(22)28(27-15)17-8-10-34(30,31)14-17/h3,5-6,11-12,17,19H,4,7-10,13-14H2,1-2H3,(H,25,29)/t17-,19-/m0/s1
• InChIKey: BCZVBEMJGGNTAB-HKUYNNGSSA-N
• XLogP: 2.68
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 27461683) is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide is COc1cccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1.

What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is BCZVBEMJGGNTAB-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15-22-20(24(29)25-13-19-7-4-9-33-19)12-21(16-5-3-6-18(11-16)32-2)26-23(22)28(27-15)17-8-10-34(30,31)14-17/h3,5-6,11-12,17,19H,4,7-10,13-14H2,1-2H3,(H,25,29)/t17-,19-/m0/s1.

What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide?

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 27461683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).