tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C45H55FN6O6 — CID 118523919

IUPACtert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(N(C(=O)OC(C)(C)C)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C45H55FN6O6/c1-28-38(29(2)51(48-28)26-30-13-12-14-33(46)23-30)37-27-50(41(54)57-44(6,7)8)39-36(37)24-32(25-47-39)31-15-17-34(18-16-31)52(42(55)58-45(9,10)11)35-19-21-49(22-20-35)40(53)56-43(3,4)5/h12-18,23-25,27,35H,19-22,26H2,1-11H3
InChIKeyZQCYUXIOCRHQHR-UHFFFAOYSA-N
MW794.97 g/mol
LogP10.30
Rot. Bonds6

About tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 118523919) has the molecular formula C45H55FN6O6 and a molecular weight of 794.97 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID118523919
Molecular FormulaC45H55FN6O6
Molecular Weight794.97 g/mol
Exact Mass794.42
IUPAC Nametert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(N(C(=O)OC(C)(C)C)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C45H55FN6O6/c1-28-38(29(2)51(48-28)26-30-13-12-14-33(46)23-30)37-27-50(41(54)57-44(6,7)8)39-36(37)24-32(25-47-39)31-15-17-34(18-16-31)52(42(55)58-45(9,10)11)35-19-21-49(22-20-35)40(53)56-43(3,4)5/h12-18,23-25,27,35H,19-22,26H2,1-11H3
InChIKeyZQCYUXIOCRHQHR-UHFFFAOYSA-N
XLogP10.30
TPSA121.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.97
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 118523919) is tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(N(C(=O)OC(C)(C)C)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12.
What is the InChIKey of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ZQCYUXIOCRHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN6O6/c1-28-38(29(2)51(48-28)26-30-13-12-14-33(46)23-30)37-27-50(41(54)57-44(6,7)8)39-36(37)24-32(25-47-39)31-15-17-34(18-16-31)52(42(55)58-45(9,10)11)35-19-21-49(22-20-35)40(53)56-43(3,4)5/h12-18,23-25,27,35H,19-22,26H2,1-11H3.
What are the key properties of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 794.97 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 118523919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).