3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C25H27N5O5S — CID 18549774

About 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 18549774) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• PubChem CID: 18549774
• Molecular Formula: C25H27N5O5S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.17
• IUPAC Name: 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3c2c(C(C)(C)C)nn3C)cc1
• InChI: InChI=1S/C25H27N5O5S/c1-25(2,3)22-20-21(19(24(31)32)14-27-23(20)29(4)28-22)30(15-16-7-6-12-26-13-16)36(33,34)18-10-8-17(35-5)9-11-18/h6-14H,15H2,1-5H3,(H,31,32)
• InChIKey: TVPXLYKCYAWRNG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 18549774) is 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3c2c(C(C)(C)C)nn3C)cc1.

What is the InChIKey of 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The InChIKey is TVPXLYKCYAWRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-25(2,3)22-20-21(19(24(31)32)14-27-23(20)29(4)28-22)30(15-16-7-6-12-26-13-16)36(33,34)18-10-8-17(35-5)9-11-18/h6-14H,15H2,1-5H3,(H,31,32).

What are the key properties of 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18549774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).