1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H21N5O3S2 — CID 42111530

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 42111530) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 42111530
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccncc3)c12
• InChI: InChI=1S/C22H21N5O3S2/c1-14-20-17(22(28)24-12-15-4-7-23-8-5-15)11-18(19-3-2-9-31-19)25-21(20)27(26-14)16-6-10-32(29,30)13-16/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,24,28)/t16-/m1/s1
• InChIKey: XXAIEDTVVMLOAE-MRXNPFEDSA-N
• XLogP: 3.15
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 42111530) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccncc3)c12.

What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is XXAIEDTVVMLOAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14-20-17(22(28)24-12-15-4-7-23-8-5-15)11-18(19-3-2-9-31-19)25-21(20)27(26-14)16-6-10-32(29,30)13-16/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,24,28)/t16-/m1/s1.

What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 467.58 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 42111530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).