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

C33H45F2N7O7S — CID 67030421

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67030421) has the molecular formula C33H45F2N7O7S and a molecular weight of 721.83 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67030421
• Molecular Formula: C33H45F2N7O7S
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.31
• IUPAC Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: CCOCCOC(=O)n1nc(NC(=O)c2ccc(N(C)CCN(C)C)cc2N[C@@H](C)COC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C33H45F2N7O7S/c1-7-48-14-15-49-33(44)42-30-10-11-41(50(45,46)26-17-23(34)16-24(35)18-26)20-28(30)31(38-42)37-32(43)27-9-8-25(40(5)13-12-39(3)4)19-29(27)36-22(2)21-47-6/h8-9,16-19,22,36H,7,10-15,20-21H2,1-6H3,(H,37,38,43)/t22-/m0/s1
• InChIKey: KNJQGHYSXXXVFA-QFIPXVFZSA-N
• XLogP: 3.63
• TPSA: 147.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67030421) is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

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

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

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

The InChIKey is KNJQGHYSXXXVFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H45F2N7O7S/c1-7-48-14-15-49-33(44)42-30-10-11-41(50(45,46)26-17-23(34)16-24(35)18-26)20-28(30)31(38-42)37-32(43)27-9-8-25(40(5)13-12-39(3)4)19-29(27)36-22(2)21-47-6/h8-9,16-19,22,36H,7,10-15,20-21H2,1-6H3,(H,37,38,43)/t22-/m0/s1.

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 721.83 g/mol, XLogP of 3.63, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67030421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).