methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate

C40H36FN5O4S — CID 59278441

IUPACmethyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C40H36FN5O4S/c1-3-34(44-37(47)33-23-42-25-36-32(33)24-43-46(36)31-21-19-30(41)20-22-31)38(48)45-35(39(49)50-2)26-51-40(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-25,34-35H,3,26H2,1-2H3,(H,44,47)(H,45,48)/t34?,35-/m0/s1
InChIKeyFGVXDAZBCFEAIU-HTIIIDOHSA-N
MW701.82 g/mol
LogP6.45
Rot. Bonds13

About methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate

methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate (PubChem CID 59278441) has the molecular formula C40H36FN5O4S and a molecular weight of 701.82 g/mol. Its IUPAC name is methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate
PubChem CID59278441
Molecular FormulaC40H36FN5O4S
Molecular Weight701.82 g/mol
Exact Mass701.25
IUPAC Namemethyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C40H36FN5O4S/c1-3-34(44-37(47)33-23-42-25-36-32(33)24-43-46(36)31-21-19-30(41)20-22-31)38(48)45-35(39(49)50-2)26-51-40(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-25,34-35H,3,26H2,1-2H3,(H,44,47)(H,45,48)/t34?,35-/m0/s1
InChIKeyFGVXDAZBCFEAIU-HTIIIDOHSA-N
XLogP6.45
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate (CID 59278441) is methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate?
The InChIKey is FGVXDAZBCFEAIU-HTIIIDOHSA-N. The full InChI is InChI=1S/C40H36FN5O4S/c1-3-34(44-37(47)33-23-42-25-36-32(33)24-43-46(36)31-21-19-30(41)20-22-31)38(48)45-35(39(49)50-2)26-51-40(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-25,34-35H,3,26H2,1-2H3,(H,44,47)(H,45,48)/t34?,35-/m0/s1.
What are the key properties of methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate?
methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate has a molecular weight of 701.82 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 59278441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).