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

C39H40F2N8O8S2 — CID 67202295

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67202295) has the molecular formula C39H40F2N8O8S2 and a molecular weight of 850.93 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67202295
• Molecular Formula: C39H40F2N8O8S2
• Molecular Weight: 850.93 g/mol
• Exact Mass: 850.24
• IUPAC Name: ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C39H40F2N8O8S2/c1-4-57-39(52)49-35-12-14-48(59(55,56)31-20-27(40)19-28(41)21-31)24-33(35)36(44-49)43-38(51)32-10-7-29(46-17-15-45(3)16-18-46)22-34(32)42-37(50)26-11-13-47(23-26)58(53,54)30-8-5-25(2)6-9-30/h5-11,13,19-23H,4,12,14-18,24H2,1-3H3,(H,42,50)(H,43,44,51)
• InChIKey: QQONHYWDYQLNLY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 185.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67202295) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

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

The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.

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

The InChIKey is QQONHYWDYQLNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N8O8S2/c1-4-57-39(52)49-35-12-14-48(59(55,56)31-20-27(40)19-28(41)21-31)24-33(35)36(44-49)43-38(51)32-10-7-29(46-17-15-45(3)16-18-46)22-34(32)42-37(50)26-11-13-47(23-26)58(53,54)30-8-5-25(2)6-9-30/h5-11,13,19-23H,4,12,14-18,24H2,1-3H3,(H,42,50)(H,43,44,51).

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 850.93 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67202295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).