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

C26H28F2N6O6S — CID 67203473

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

ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67203473) has the molecular formula C26H28F2N6O6S and a molecular weight of 590.61 g/mol. Its IUPAC name is ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)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-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67203473
• Molecular Formula: C26H28F2N6O6S
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.18
• IUPAC Name: ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(N3CCOCC3)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C26H28F2N6O6S/c1-2-40-26(36)34-23-5-6-33(41(37,38)19-12-16(27)11-17(28)13-19)15-21(23)24(31-34)30-25(35)20-4-3-18(14-22(20)29)32-7-9-39-10-8-32/h3-4,11-14H,2,5-10,15,29H2,1H3,(H,30,31,35)
• InChIKey: TVONMDTXRGGOIE-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 149.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylbenzoyl)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-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67203473) is ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)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-morpholin-4-ylbenzoyl)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-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCOCC3)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.

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

The InChIKey is TVONMDTXRGGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O6S/c1-2-40-26(36)34-23-5-6-33(41(37,38)19-12-16(27)11-17(28)13-19)15-21(23)24(31-34)30-25(35)20-4-3-18(14-22(20)29)32-7-9-39-10-8-32/h3-4,11-14H,2,5-10,15,29H2,1H3,(H,30,31,35).

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

ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 590.61 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2-amino-4-morpholin-4-ylbenzoyl)amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67203473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).