2-methoxyethyl 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

C32H43F2N7O7S — CID 67030982

About 2-methoxyethyl 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-methoxyethyl 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 67030982) has the molecular formula C32H43F2N7O7S and a molecular weight of 707.80 g/mol. Its IUPAC name is 2-methoxyethyl 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-methoxyethyl 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: 67030982
• Molecular Formula: C32H43F2N7O7S
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.29
• IUPAC Name: 2-methoxyethyl 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: COCCOC(=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/C32H43F2N7O7S/c1-21(20-47-6)35-28-18-24(39(4)12-11-38(2)3)7-8-26(28)31(42)36-30-27-19-40(49(44,45)25-16-22(33)15-23(34)17-25)10-9-29(27)41(37-30)32(43)48-14-13-46-5/h7-8,15-18,21,35H,9-14,19-20H2,1-6H3,(H,36,37,42)/t21-/m0/s1
• InChIKey: IXBIEMGMCRCZHK-NRFANRHFSA-N
• XLogP: 3.24
• TPSA: 147.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	3.24
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-methoxyethyl 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-methoxyethyl 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 67030982) is 2-methoxyethyl 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-methoxyethyl 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-methoxyethyl 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 COCCOC(=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-methoxyethyl 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 IXBIEMGMCRCZHK-NRFANRHFSA-N. The full InChI is InChI=1S/C32H43F2N7O7S/c1-21(20-47-6)35-28-18-24(39(4)12-11-38(2)3)7-8-26(28)31(42)36-30-27-19-40(49(44,45)25-16-22(33)15-23(34)17-25)10-9-29(27)41(37-30)32(43)48-14-13-46-5/h7-8,15-18,21,35H,9-14,19-20H2,1-6H3,(H,36,37,42)/t21-/m0/s1.

What are the key properties of 2-methoxyethyl 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-methoxyethyl 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 707.80 g/mol, XLogP of 3.24, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 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 67030982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).