tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

C40H38F2N8O6 — CID 68509670

IUPACtert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C40H38F2N8O6/c1-40(2,3)56-39(53)48-21-19-47(20-22-48)36-34-33(16-17-43-35(34)49(46-36)24-25-5-12-29(54-4)13-6-25)55-32-14-9-27(23-31(32)42)45-37(51)30-15-18-44-50(38(30)52)28-10-7-26(41)8-11-28/h5-18,23H,19-22,24H2,1-4H3,(H,45,51)
InChIKeyHOASZECSSWUTIR-UHFFFAOYSA-N
MW764.79 g/mol
LogP6.41
Rot. Bonds9

About tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (PubChem CID 68509670) has the molecular formula C40H38F2N8O6 and a molecular weight of 764.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
PubChem CID68509670
Molecular FormulaC40H38F2N8O6
Molecular Weight764.79 g/mol
Exact Mass764.29
IUPAC Nametert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C40H38F2N8O6/c1-40(2,3)56-39(53)48-21-19-47(20-22-48)36-34-33(16-17-43-35(34)49(46-36)24-25-5-12-29(54-4)13-6-25)55-32-14-9-27(23-31(32)42)45-37(51)30-15-18-44-50(38(30)52)28-10-7-26(41)8-11-28/h5-18,23H,19-22,24H2,1-4H3,(H,45,51)
InChIKeyHOASZECSSWUTIR-UHFFFAOYSA-N
XLogP6.41
TPSA145.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (CID 68509670) is tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is HOASZECSSWUTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N8O6/c1-40(2,3)56-39(53)48-21-19-47(20-22-48)36-34-33(16-17-43-35(34)49(46-36)24-25-5-12-29(54-4)13-6-25)55-32-14-9-27(23-31(32)42)45-37(51)30-15-18-44-50(38(30)52)28-10-7-26(41)8-11-28/h5-18,23H,19-22,24H2,1-4H3,(H,45,51).
What are the key properties of tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 764.79 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68509670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).