1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid

C24H26FN5O5S — CID 77391837

About 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid

1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 77391837) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 77391837
• Molecular Formula: C24H26FN5O5S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.16
• IUPAC Name: 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid
• SMILES: CCCC(NC(=O)N1CC(C(=O)O)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H26FN5O5S/c1-3-4-19(15-9-10-26-22(12-15)36(2,34)35)28-24(33)29-14-16(23(31)32)11-20-21(29)13-27-30(20)18-7-5-17(25)6-8-18/h5-10,12-13,16,19H,3-4,11,14H2,1-2H3,(H,28,33)(H,31,32)
• InChIKey: DVPFVUNYHYYLJU-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid (CID 77391837) is 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid is CCCC(NC(=O)N1CC(C(=O)O)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is DVPFVUNYHYYLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-3-4-19(15-9-10-26-22(12-15)36(2,34)35)28-24(33)29-14-16(23(31)32)11-20-21(29)13-27-30(20)18-7-5-17(25)6-8-18/h5-10,12-13,16,19H,3-4,11,14H2,1-2H3,(H,28,33)(H,31,32).

What are the key properties of 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid?

1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 77391837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).