tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C43H42F2N8O6 — CID 68516820

IUPACtert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C43H42F2N8O6/c1-43(2,3)59-42(56)51-22-18-27-17-21-50(25-34(27)51)39-37-36(16-19-46-38(37)52(49-39)24-26-5-12-31(57-4)13-6-26)58-35-14-9-29(23-33(35)45)48-40(54)32-15-20-47-53(41(32)55)30-10-7-28(44)8-11-30/h5-16,19-20,23,27,34H,17-18,21-22,24-25H2,1-4H3,(H,48,54)
InChIKeyBVFPDCVIJVKTBQ-UHFFFAOYSA-N
MW804.86 g/mol
LogP7.19
Rot. Bonds9

About tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 68516820) has the molecular formula C43H42F2N8O6 and a molecular weight of 804.86 g/mol. Its IUPAC name is tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID68516820
Molecular FormulaC43H42F2N8O6
Molecular Weight804.86 g/mol
Exact Mass804.32
IUPAC Nametert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C43H42F2N8O6/c1-43(2,3)59-42(56)51-22-18-27-17-21-50(25-34(27)51)39-37-36(16-19-46-38(37)52(49-39)24-26-5-12-31(57-4)13-6-26)58-35-14-9-29(23-33(35)45)48-40(54)32-15-20-47-53(41(32)55)30-10-7-28(44)8-11-30/h5-16,19-20,23,27,34H,17-18,21-22,24-25H2,1-4H3,(H,48,54)
InChIKeyBVFPDCVIJVKTBQ-UHFFFAOYSA-N
XLogP7.19
TPSA145.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 68516820) is tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is COc1ccc(Cn2nc(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is BVFPDCVIJVKTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N8O6/c1-43(2,3)59-42(56)51-22-18-27-17-21-50(25-34(27)51)39-37-36(16-19-46-38(37)52(49-39)24-26-5-12-31(57-4)13-6-26)58-35-14-9-29(23-33(35)45)48-40(54)32-15-20-47-53(41(32)55)30-10-7-28(44)8-11-30/h5-16,19-20,23,27,34H,17-18,21-22,24-25H2,1-4H3,(H,48,54).
What are the key properties of tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 804.86 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 68516820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).