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]oxypiperidine-1-carboxylate

C41H39F2N7O7 — CID 67221226

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]oxypiperidine-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]oxypiperidine-1-carboxylate (PubChem CID 67221226) has the molecular formula C41H39F2N7O7 and a molecular weight of 779.80 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]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 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]oxypiperidine-1-carboxylate
• PubChem CID: 67221226
• Molecular Formula: C41H39F2N7O7
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.29
• IUPAC Name: 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]oxypiperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(OC3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
• InChI: InChI=1S/C41H39F2N7O7/c1-41(2,3)57-40(53)48-21-17-30(18-22-48)55-38-35-34(16-19-44-36(35)49(47-38)24-25-5-12-29(54-4)13-6-25)56-33-14-9-27(23-32(33)43)46-37(51)31-15-20-45-50(39(31)52)28-10-7-26(42)8-11-28/h5-16,19-20,23,30H,17-18,21-22,24H2,1-4H3,(H,46,51)
• InChIKey: LNCSZVYVKJYFSH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 151.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]oxypiperidine-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]oxypiperidine-1-carboxylate (CID 67221226) 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]oxypiperidine-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]oxypiperidine-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]oxypiperidine-1-carboxylate is COc1ccc(Cn2nc(OC3CCN(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]oxypiperidine-1-carboxylate?

The InChIKey is LNCSZVYVKJYFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N7O7/c1-41(2,3)57-40(53)48-21-17-30(18-22-48)55-38-35-34(16-19-44-36(35)49(47-38)24-25-5-12-29(54-4)13-6-25)56-33-14-9-27(23-32(33)43)46-37(51)31-15-20-45-50(39(31)52)28-10-7-26(42)8-11-28/h5-16,19-20,23,30H,17-18,21-22,24H2,1-4H3,(H,46,51).

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]oxypiperidine-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]oxypiperidine-1-carboxylate has a molecular weight of 779.80 g/mol, XLogP of 7.14, 10 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]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).