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

C31H41F2N7O6S — CID 67030678

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N(C)CCN(C)C)cc2NC(C)COC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C31H41F2N7O6S/c1-7-46-31(42)40-28-10-11-39(47(43,44)24-15-21(32)14-22(33)16-24)18-26(28)29(36-40)35-30(41)25-9-8-23(38(5)13-12-37(3)4)17-27(25)34-20(2)19-45-6/h8-9,14-17,20,34H,7,10-13,18-19H2,1-6H3,(H,35,36,41)
InChIKeyNHSKPDFGJBTVGE-UHFFFAOYSA-N
MW677.77 g/mol
LogP3.61
Rot. Bonds13

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67030678) has the molecular formula C31H41F2N7O6S and a molecular weight of 677.77 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID67030678
Molecular FormulaC31H41F2N7O6S
Molecular Weight677.77 g/mol
Exact Mass677.28
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N(C)CCN(C)C)cc2NC(C)COC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C31H41F2N7O6S/c1-7-46-31(42)40-28-10-11-39(47(43,44)24-15-21(32)14-22(33)16-24)18-26(28)29(36-40)35-30(41)25-9-8-23(38(5)13-12-37(3)4)17-27(25)34-20(2)19-45-6/h8-9,14-17,20,34H,7,10-13,18-19H2,1-6H3,(H,35,36,41)
InChIKeyNHSKPDFGJBTVGE-UHFFFAOYSA-N
XLogP3.61
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67030678) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)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-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N(C)CCN(C)C)cc2NC(C)COC)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is NHSKPDFGJBTVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O6S/c1-7-46-31(42)40-28-10-11-39(47(43,44)24-15-21(32)14-22(33)16-24)18-26(28)29(36-40)35-30(41)25-9-8-23(38(5)13-12-37(3)4)17-27(25)34-20(2)19-45-6/h8-9,14-17,20,34H,7,10-13,18-19H2,1-6H3,(H,35,36,41).
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 677.77 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67030678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).