tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C36H43FN8O3 — CID 146935712

IUPACtert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C36H43FN8O3/c1-35(2,3)48-34(46)41-31-23-9-6-10-25(37)24(23)21-36(31)14-18-43(19-15-36)28-22-39-30-32(40-28)45(29-13-4-5-20-47-29)42-33(30)44-17-8-11-26-27(44)12-7-16-38-26/h6-7,9-10,12,16,22,29,31H,4-5,8,11,13-15,17-21H2,1-3H3,(H,41,46)/t29?,31-/m1/s1
InChIKeyAFWSRVGQQWWJSK-ZGVDRVBQSA-N
MW654.79 g/mol
LogP6.55
Rot. Bonds4

About tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 146935712) has the molecular formula C36H43FN8O3 and a molecular weight of 654.79 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID146935712
Molecular FormulaC36H43FN8O3
Molecular Weight654.79 g/mol
Exact Mass654.34
IUPAC Nametert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C36H43FN8O3/c1-35(2,3)48-34(46)41-31-23-9-6-10-25(37)24(23)21-36(31)14-18-43(19-15-36)28-22-39-30-32(40-28)45(29-13-4-5-20-47-29)42-33(30)44-17-8-11-26-27(44)12-7-16-38-26/h6-7,9-10,12,16,22,29,31H,4-5,8,11,13-15,17-21H2,1-3H3,(H,41,46)/t29?,31-/m1/s1
InChIKeyAFWSRVGQQWWJSK-ZGVDRVBQSA-N
XLogP6.55
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 146935712) is tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is AFWSRVGQQWWJSK-ZGVDRVBQSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-35(2,3)48-34(46)41-31-23-9-6-10-25(37)24(23)21-36(31)14-18-43(19-15-36)28-22-39-30-32(40-28)45(29-13-4-5-20-47-29)42-33(30)44-17-8-11-26-27(44)12-7-16-38-26/h6-7,9-10,12,16,22,29,31H,4-5,8,11,13-15,17-21H2,1-3H3,(H,41,46)/t29?,31-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 654.79 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 146935712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).