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

C30H38F2N6O7S — CID 67030689

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

propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67030689) has the molecular formula C30H38F2N6O7S and a molecular weight of 664.73 g/mol. Its IUPAC name is propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67030689
• Molecular Formula: C30H38F2N6O7S
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.25
• IUPAC Name: propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: CCCOC(=O)n1nc(NC(=O)c2ccc(OCCN(C)C)cc2NCCOC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C30H38F2N6O7S/c1-5-12-45-30(40)38-27-8-10-37(46(41,42)23-16-20(31)15-21(32)17-23)19-25(27)28(35-38)34-29(39)24-7-6-22(44-14-11-36(2)3)18-26(24)33-9-13-43-4/h6-7,15-18,33H,5,8-14,19H2,1-4H3,(H,34,35,39)
• InChIKey: AFSCGBIJTPSIBQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67030689) is propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

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

The canonical SMILES for propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCCOC(=O)n1nc(NC(=O)c2ccc(OCCN(C)C)cc2NCCOC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.

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

The InChIKey is AFSCGBIJTPSIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O7S/c1-5-12-45-30(40)38-27-8-10-37(46(41,42)23-16-20(31)15-21(32)17-23)19-25(27)28(35-38)34-29(39)24-7-6-22(44-14-11-36(2)3)18-26(24)33-9-13-43-4/h6-7,15-18,33H,5,8-14,19H2,1-4H3,(H,34,35,39).

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

propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 664.73 g/mol, XLogP of 3.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67030689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).