tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate

C25H28F4N4O4 — CID 134328215

IUPACtert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCN(Cc1cc(F)c(-c2cc3cnn(C(=O)OC(C)(C)C)c3cn2)c(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F4N4O4/c1-23(2,3)36-21(34)32(7)13-14-8-16(25(27,28)29)20(17(26)9-14)18-10-15-11-31-33(19(15)12-30-18)22(35)37-24(4,5)6/h8-12H,13H2,1-7H3
InChIKeyYWSZWHATCRNGSJ-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134328215) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID134328215
Molecular FormulaC25H28F4N4O4
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Nametert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCN(Cc1cc(F)c(-c2cc3cnn(C(=O)OC(C)(C)C)c3cn2)c(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F4N4O4/c1-23(2,3)36-21(34)32(7)13-14-8-16(25(27,28)29)20(17(26)9-14)18-10-15-11-31-33(19(15)12-30-18)22(35)37-24(4,5)6/h8-12H,13H2,1-7H3
InChIKeyYWSZWHATCRNGSJ-UHFFFAOYSA-N
XLogP6.41
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134328215) is tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate is CN(Cc1cc(F)c(-c2cc3cnn(C(=O)OC(C)(C)C)c3cn2)c(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is YWSZWHATCRNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-23(2,3)36-21(34)32(7)13-14-8-16(25(27,28)29)20(17(26)9-14)18-10-15-11-31-33(19(15)12-30-18)22(35)37-24(4,5)6/h8-12H,13H2,1-7H3.
What are the key properties of tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134328215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).