ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

C24H26F2N6O5S — CID 67416393

About ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67416393) has the molecular formula C24H26F2N6O5S and a molecular weight of 548.57 g/mol. Its IUPAC name is ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67416393
• Molecular Formula: C24H26F2N6O5S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.17
• IUPAC Name: ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(N(C)C)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C24H26F2N6O5S/c1-4-37-24(34)32-21-7-8-31(38(35,36)17-10-14(25)9-15(26)11-17)13-19(21)22(29-32)28-23(33)18-6-5-16(30(2)3)12-20(18)27/h5-6,9-12H,4,7-8,13,27H2,1-3H3,(H,28,29,33)
• InChIKey: JWOSSXTYRWETGJ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 139.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The IUPAC name of ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67416393) is ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

What is the SMILES notation for ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The canonical SMILES for ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N(C)C)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.

What is the InChIKey of ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The InChIKey is JWOSSXTYRWETGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O5S/c1-4-37-24(34)32-21-7-8-31(38(35,36)17-10-14(25)9-15(26)11-17)13-19(21)22(29-32)28-23(33)18-6-5-16(30(2)3)12-20(18)27/h5-6,9-12H,4,7-8,13,27H2,1-3H3,(H,28,29,33).

What are the key properties of ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-amino-4-(dimethylamino)benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67416393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).