tert-butyl N-[1'-[3-(2-chloro-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

C33H37ClFN7O3 — CID 155774317

IUPACtert-butyl N-[1'-[3-(2-chloro-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(Cl)c4F)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C33H37ClFN7O3/c1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24/h4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43)
InChIKeyGFNYZUOOKYBIDC-UHFFFAOYSA-N
MW634.16 g/mol
LogP6.79
Rot. Bonds4

About tert-butyl N-[1'-[3-(2-chloro-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-chloro-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 155774317) has the molecular formula C33H37ClFN7O3 and a molecular weight of 634.16 g/mol. Its IUPAC name is tert-butyl N-[1'-[3-(2-chloro-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-chloro-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 CID155774317
Molecular FormulaC33H37ClFN7O3
Molecular Weight634.16 g/mol
Exact Mass633.26
IUPAC Nametert-butyl N-[1'-[3-(2-chloro-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(Cl)c4F)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C33H37ClFN7O3/c1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24/h4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43)
InChIKeyGFNYZUOOKYBIDC-UHFFFAOYSA-N
XLogP6.79
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-[3-(2-chloro-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-chloro-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 155774317) is tert-butyl N-[1'-[3-(2-chloro-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-chloro-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-chloro-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(Cl)c4F)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[1'-[3-(2-chloro-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 GFNYZUOOKYBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN7O3/c1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24/h4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43).
What are the key properties of tert-butyl N-[1'-[3-(2-chloro-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-chloro-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 634.16 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1'-[3-(2-chloro-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 155774317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).