tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C37H35F5N4O8 — CID 155644254

IUPACtert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(OC2CN(C(=O)OC(C)(C)C)Cc3c(C(F)(F)F)nn(-c4cccc(C(=O)Nc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
InChIInChI=1S/C37H35F5N4O8/c1-34(2,3)53-32(48)20-10-13-24(14-11-20)50-28-19-45(33(49)54-35(4,5)6)18-25-29(28)46(44-30(25)36(38,39)40)23-9-7-8-21(16-23)31(47)43-22-12-15-26-27(17-22)52-37(41,42)51-26/h7-17,28H,18-19H2,1-6H3,(H,43,47)
InChIKeyFHTRXZZTKZWNGL-UHFFFAOYSA-N
MW758.70 g/mol
LogP8.29
Rot. Bonds6

About tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155644254) has the molecular formula C37H35F5N4O8 and a molecular weight of 758.70 g/mol. Its IUPAC name is tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155644254
Molecular FormulaC37H35F5N4O8
Molecular Weight758.70 g/mol
Exact Mass758.24
IUPAC Nametert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(OC2CN(C(=O)OC(C)(C)C)Cc3c(C(F)(F)F)nn(-c4cccc(C(=O)Nc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
InChIInChI=1S/C37H35F5N4O8/c1-34(2,3)53-32(48)20-10-13-24(14-11-20)50-28-19-45(33(49)54-35(4,5)6)18-25-29(28)46(44-30(25)36(38,39)40)23-9-7-8-21(16-23)31(47)43-22-12-15-26-27(17-22)52-37(41,42)51-26/h7-17,28H,18-19H2,1-6H3,(H,43,47)
InChIKeyFHTRXZZTKZWNGL-UHFFFAOYSA-N
XLogP8.29
TPSA130.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.70
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 155644254) is tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)c1ccc(OC2CN(C(=O)OC(C)(C)C)Cc3c(C(F)(F)F)nn(-c4cccc(C(=O)Nc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1.
What is the InChIKey of tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is FHTRXZZTKZWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F5N4O8/c1-34(2,3)53-32(48)20-10-13-24(14-11-20)50-28-19-45(33(49)54-35(4,5)6)18-25-29(28)46(44-30(25)36(38,39)40)23-9-7-8-21(16-23)31(47)43-22-12-15-26-27(17-22)52-37(41,42)51-26/h7-17,28H,18-19H2,1-6H3,(H,43,47).
What are the key properties of tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 758.70 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155644254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).