1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide

C27H33FN6O4S — CID 123297762

About 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide

1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide (PubChem CID 123297762) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide
• PubChem CID: 123297762
• Molecular Formula: C27H33FN6O4S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.23
• IUPAC Name: 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide
• SMILES: CCCNC(=O)C1Cc2c(cnn2-c2ccc(F)cc2)N(C(=O)NC(CCC)c2ccnc(S(C)(=O)=O)c2)C1
• InChI: InChI=1S/C27H33FN6O4S/c1-4-6-22(18-11-13-29-25(15-18)39(3,37)38)32-27(36)33-17-19(26(35)30-12-5-2)14-23-24(33)16-31-34(23)21-9-7-20(28)8-10-21/h7-11,13,15-16,19,22H,4-6,12,14,17H2,1-3H3,(H,30,35)(H,32,36)
• InChIKey: UOTHXENFQUMMBT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?

The IUPAC name of 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide (CID 123297762) is 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide is CCCNC(=O)C1Cc2c(cnn2-c2ccc(F)cc2)N(C(=O)NC(CCC)c2ccnc(S(C)(=O)=O)c2)C1.

What is the InChIKey of 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?

The InChIKey is UOTHXENFQUMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-4-6-22(18-11-13-29-25(15-18)39(3,37)38)32-27(36)33-17-19(26(35)30-12-5-2)14-23-24(33)16-31-34(23)21-9-7-20(28)8-10-21/h7-11,13,15-16,19,22H,4-6,12,14,17H2,1-3H3,(H,30,35)(H,32,36).

What are the key properties of 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?

1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide has a molecular weight of 556.66 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6-N-propyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide is sourced from PubChem (CID 123297762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).