[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate

C35H34F4N6O6S — CID 177013717

IUPAC[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(C)C(C#N)CCOS(C)(=O)=O)nn(C3C=CC=CC3)c21
InChIInChI=1S/C35H34F4N6O6S/c1-4-44-32-28(30(42-45(32)25-11-6-5-7-12-25)33(47)43(2)26(20-40)17-18-51-52(3,49)50)27(21-13-15-24(36)16-14-21)29(34(44)48)41-31(46)22-9-8-10-23(19-22)35(37,38)39/h5-11,13-16,19,25-27,29H,4,12,17-18H2,1-3H3,(H,41,46)/t25?,26?,27-,29-/m0/s1
InChIKeyBOURYYWGPYIDOT-XELBMSLBSA-N
MW742.75 g/mol
LogP4.73
Rot. Bonds11

About [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate

[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate (PubChem CID 177013717) has the molecular formula C35H34F4N6O6S and a molecular weight of 742.75 g/mol. Its IUPAC name is [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate
PubChem CID177013717
Molecular FormulaC35H34F4N6O6S
Molecular Weight742.75 g/mol
Exact Mass742.22
IUPAC Name[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(C)C(C#N)CCOS(C)(=O)=O)nn(C3C=CC=CC3)c21
InChIInChI=1S/C35H34F4N6O6S/c1-4-44-32-28(30(42-45(32)25-11-6-5-7-12-25)33(47)43(2)26(20-40)17-18-51-52(3,49)50)27(21-13-15-24(36)16-14-21)29(34(44)48)41-31(46)22-9-8-10-23(19-22)35(37,38)39/h5-11,13-16,19,25-27,29H,4,12,17-18H2,1-3H3,(H,41,46)/t25?,26?,27-,29-/m0/s1
InChIKeyBOURYYWGPYIDOT-XELBMSLBSA-N
XLogP4.73
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate?
The IUPAC name of [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate (CID 177013717) is [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate.
What is the SMILES notation for [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate?
The canonical SMILES for [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(C)C(C#N)CCOS(C)(=O)=O)nn(C3C=CC=CC3)c21.
What is the InChIKey of [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate?
The InChIKey is BOURYYWGPYIDOT-XELBMSLBSA-N. The full InChI is InChI=1S/C35H34F4N6O6S/c1-4-44-32-28(30(42-45(32)25-11-6-5-7-12-25)33(47)43(2)26(20-40)17-18-51-52(3,49)50)27(21-13-15-24(36)16-14-21)29(34(44)48)41-31(46)22-9-8-10-23(19-22)35(37,38)39/h5-11,13-16,19,25-27,29H,4,12,17-18H2,1-3H3,(H,41,46)/t25?,26?,27-,29-/m0/s1.
What are the key properties of [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate?
[3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate has a molecular weight of 742.75 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-methylamino]propyl] methanesulfonate is sourced from PubChem (CID 177013717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).