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

C30H36F2N6O7S — CID 44519140

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

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 44519140) has the molecular formula C30H36F2N6O7S and a molecular weight of 662.72 g/mol. Its IUPAC name is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 44519140
• Molecular Formula: C30H36F2N6O7S
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.23
• IUPAC Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: COC(=O)n1nc(NC(=O)c2ccc(OCCN(C)C)cc2NC2CCOCC2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C30H36F2N6O7S/c1-36(2)10-13-45-22-4-5-24(26(17-22)33-21-7-11-44-12-8-21)29(39)34-28-25-18-37(9-6-27(25)38(35-28)30(40)43-3)46(41,42)23-15-19(31)14-20(32)16-23/h4-5,14-17,21,33H,6-13,18H2,1-3H3,(H,34,35,39)
• InChIKey: ZXYLPPAOQIAQHQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 44519140) is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

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

The canonical SMILES for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is COC(=O)n1nc(NC(=O)c2ccc(OCCN(C)C)cc2NC2CCOCC2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.

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

The InChIKey is ZXYLPPAOQIAQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O7S/c1-36(2)10-13-45-22-4-5-24(26(17-22)33-21-7-11-44-12-8-21)29(39)34-28-25-18-37(9-6-27(25)38(35-28)30(40)43-3)46(41,42)23-15-19(31)14-20(32)16-23/h4-5,14-17,21,33H,6-13,18H2,1-3H3,(H,34,35,39).

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

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 662.72 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 44519140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).