tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

C29H32FN5O3 — CID 68758144

IUPACtert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-14-12-33(13-15-34)26-24(21-6-5-7-22(30)16-21)17-31-27-25(26)18-32-35(27)19-20-8-10-23(37-4)11-9-20/h5-11,16-18H,12-15,19H2,1-4H3
InChIKeyFQXZNAKVZZCDDG-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 68758144) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID68758144
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nametert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-14-12-33(13-15-34)26-24(21-6-5-7-22(30)16-21)17-31-27-25(26)18-32-35(27)19-20-8-10-23(37-4)11-9-20/h5-11,16-18H,12-15,19H2,1-4H3
InChIKeyFQXZNAKVZZCDDG-UHFFFAOYSA-N
XLogP5.35
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (CID 68758144) is tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4cccc(F)c4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is FQXZNAKVZZCDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-14-12-33(13-15-34)26-24(21-6-5-7-22(30)16-21)17-31-27-25(26)18-32-35(27)19-20-8-10-23(37-4)11-9-20/h5-11,16-18H,12-15,19H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68758144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).