tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C46H47FN8O3 — CID 155774311

IUPACtert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C46H47FN8O3/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56)
InChIKeyQUYLBFKRBOYDDK-UHFFFAOYSA-N
MW778.93 g/mol
LogP9.30
Rot. Bonds7

About tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774311) has the molecular formula C46H47FN8O3 and a molecular weight of 778.93 g/mol. Its IUPAC name is tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774311
Molecular FormulaC46H47FN8O3
Molecular Weight778.93 g/mol
Exact Mass778.38
IUPAC Nametert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C46H47FN8O3/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56)
InChIKeyQUYLBFKRBOYDDK-UHFFFAOYSA-N
XLogP9.30
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774311) is tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is QUYLBFKRBOYDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN8O3/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56).
What are the key properties of tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 778.93 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).