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

C26H30FN5O5S — CID 77391841

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

ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 77391841) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate
• PubChem CID: 77391841
• Molecular Formula: C26H30FN5O5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate
• SMILES: CCCC(NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C26H30FN5O5S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34)
• InChIKey: PVRXGJJWUDQYSR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate (CID 77391841) is ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate.

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

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

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

The InChIKey is PVRXGJJWUDQYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34).

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

ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-fluorophenyl)-4-[1-(2-methylsulfonyl-4-pyridinyl)butylcarbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 77391841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).