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

C37H45FN8O2 — CID 165372434

IUPACtert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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(C4CCCCC4)c3n1)CC2
InChIInChI=1S/C37H45FN8O2/c1-36(2,3)48-35(47)42-32-25-12-7-13-27(38)26(25)22-37(32)16-20-44(21-17-37)30-23-40-31-33(41-30)46(24-10-5-4-6-11-24)43-34(31)45-19-9-14-28-29(45)15-8-18-39-28/h7-8,12-13,15,18,23-24,32H,4-6,9-11,14,16-17,19-22H2,1-3H3,(H,42,47)/t32-/m1/s1
InChIKeyLPYDXYKJDLQEGK-JGCGQSQUSA-N
MW652.82 g/mol
LogP7.36
Rot. Bonds4

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

tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 165372434) has the molecular formula C37H45FN8O2 and a molecular weight of 652.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID165372434
Molecular FormulaC37H45FN8O2
Molecular Weight652.82 g/mol
Exact Mass652.36
IUPAC Nametert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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(C4CCCCC4)c3n1)CC2
InChIInChI=1S/C37H45FN8O2/c1-36(2,3)48-35(47)42-32-25-12-7-13-27(38)26(25)22-37(32)16-20-44(21-17-37)30-23-40-31-33(41-30)46(24-10-5-4-6-11-24)43-34(31)45-19-9-14-28-29(45)15-8-18-39-28/h7-8,12-13,15,18,23-24,32H,4-6,9-11,14,16-17,19-22H2,1-3H3,(H,42,47)/t32-/m1/s1
InChIKeyLPYDXYKJDLQEGK-JGCGQSQUSA-N
XLogP7.36
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 165372434) is tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-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(C4CCCCC4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is LPYDXYKJDLQEGK-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H45FN8O2/c1-36(2,3)48-35(47)42-32-25-12-7-13-27(38)26(25)22-37(32)16-20-44(21-17-37)30-23-40-31-33(41-30)46(24-10-5-4-6-11-24)43-34(31)45-19-9-14-28-29(45)15-8-18-39-28/h7-8,12-13,15,18,23-24,32H,4-6,9-11,14,16-17,19-22H2,1-3H3,(H,42,47)/t32-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 652.82 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-[1-cyclohexyl-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 165372434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).