tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H43FN4O7S — CID 90420047

IUPACtert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc3c(-c4cc(F)ccc4OCCNC(=O)OC(C)(C)C)ccnc32)cc1
InChIInChI=1S/C37H43FN4O7S/c1-24-8-11-27(12-9-24)50(45,46)42-31(25-15-19-41(20-16-25)35(44)49-37(5,6)7)23-30-28(14-17-39-33(30)42)29-22-26(38)10-13-32(29)47-21-18-40-34(43)48-36(2,3)4/h8-15,17,22-23H,16,18-21H2,1-7H3,(H,40,43)
InChIKeyVZOASYCPXNEOGK-UHFFFAOYSA-N
MW706.84 g/mol
LogP7.32
Rot. Bonds8

About tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90420047) has the molecular formula C37H43FN4O7S and a molecular weight of 706.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90420047
Molecular FormulaC37H43FN4O7S
Molecular Weight706.84 g/mol
Exact Mass706.28
IUPAC Nametert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc3c(-c4cc(F)ccc4OCCNC(=O)OC(C)(C)C)ccnc32)cc1
InChIInChI=1S/C37H43FN4O7S/c1-24-8-11-27(12-9-24)50(45,46)42-31(25-15-19-41(20-16-25)35(44)49-37(5,6)7)23-30-28(14-17-39-33(30)42)29-22-26(38)10-13-32(29)47-21-18-40-34(43)48-36(2,3)4/h8-15,17,22-23H,16,18-21H2,1-7H3,(H,40,43)
InChIKeyVZOASYCPXNEOGK-UHFFFAOYSA-N
XLogP7.32
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90420047) is tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc3c(-c4cc(F)ccc4OCCNC(=O)OC(C)(C)C)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VZOASYCPXNEOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O7S/c1-24-8-11-27(12-9-24)50(45,46)42-31(25-15-19-41(20-16-25)35(44)49-37(5,6)7)23-30-28(14-17-39-33(30)42)29-22-26(38)10-13-32(29)47-21-18-40-34(43)48-36(2,3)4/h8-15,17,22-23H,16,18-21H2,1-7H3,(H,40,43).
What are the key properties of tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90420047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).