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

C25H25N5O4S — CID 27461712

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

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 27461712) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 27461712
• Molecular Formula: C25H25N5O4S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)NCc3ccncc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1
• InChI: InChI=1S/C25H25N5O4S/c1-16-23-21(25(31)27-14-17-6-9-26-10-7-17)13-22(18-4-3-5-20(12-18)34-2)28-24(23)30(29-16)19-8-11-35(32,33)15-19/h3-7,9-10,12-13,19H,8,11,14-15H2,1-2H3,(H,27,31)/t19-/m0/s1
• InChIKey: LNKAKXFWBJBANI-IBGZPJMESA-N
• XLogP: 3.10
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.10
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-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 27461712) is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide is COc1cccc(-c2cc(C(=O)NCc3ccncc3)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-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is LNKAKXFWBJBANI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-23-21(25(31)27-14-17-6-9-26-10-7-17)13-22(18-4-3-5-20(12-18)34-2)28-24(23)30(29-16)19-8-11-35(32,33)15-19/h3-7,9-10,12-13,19H,8,11,14-15H2,1-2H3,(H,27,31)/t19-/m0/s1.

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

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.10, 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-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 27461712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).