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

C41H39F3N8O6 — CID 68513218

IUPACtert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c3c(Oc4ccc(NC(=O)c5nccn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C41H39F3N8O6/c1-41(2,3)58-40(55)50-19-16-31(30(44)23-50)48-36-34-33(15-17-46-37(34)52(49-36)22-24-5-12-28(56-4)13-6-24)57-32-14-9-26(21-29(32)43)47-38(53)35-39(54)51(20-18-45-35)27-10-7-25(42)8-11-27/h5-15,17-18,20-21,30-31H,16,19,22-23H2,1-4H3,(H,47,53)(H,48,49)/t30-,31+/m1/s1
InChIKeyXFXJHCGVEPBLIZ-JSOSNVBQSA-N
MW796.81 g/mol
LogP7.12
Rot. Bonds10

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

tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 68513218) has the molecular formula C41H39F3N8O6 and a molecular weight of 796.81 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID68513218
Molecular FormulaC41H39F3N8O6
Molecular Weight796.81 g/mol
Exact Mass796.29
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c3c(Oc4ccc(NC(=O)c5nccn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C41H39F3N8O6/c1-41(2,3)58-40(55)50-19-16-31(30(44)23-50)48-36-34-33(15-17-46-37(34)52(49-36)22-24-5-12-28(56-4)13-6-24)57-32-14-9-26(21-29(32)43)47-38(53)35-39(54)51(20-18-45-35)27-10-7-25(42)8-11-27/h5-15,17-18,20-21,30-31H,16,19,22-23H2,1-4H3,(H,47,53)(H,48,49)/t30-,31+/m1/s1
InChIKeyXFXJHCGVEPBLIZ-JSOSNVBQSA-N
XLogP7.12
TPSA154.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.81
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 68513218) is tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c3c(Oc4ccc(NC(=O)c5nccn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is XFXJHCGVEPBLIZ-JSOSNVBQSA-N. The full InChI is InChI=1S/C41H39F3N8O6/c1-41(2,3)58-40(55)50-19-16-31(30(44)23-50)48-36-34-33(15-17-46-37(34)52(49-36)22-24-5-12-28(56-4)13-6-24)57-32-14-9-26(21-29(32)43)47-38(53)35-39(54)51(20-18-45-35)27-10-7-25(42)8-11-27/h5-15,17-18,20-21,30-31H,16,19,22-23H2,1-4H3,(H,47,53)(H,48,49)/t30-,31+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 796.81 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68513218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).