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

C37H44F2N8O3 — CID 155774280

IUPACtert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1C(F)F)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2
InChIInChI=1S/C37H44F2N8O3/c1-36(2,3)50-35(48)42-30-24-11-5-4-10-23(24)22-37(30)15-19-45(20-16-37)32-28(31(38)39)41-29-33(43-32)47(27-14-6-7-21-49-27)44-34(29)46-18-9-12-25-26(46)13-8-17-40-25/h4-5,8,10-11,13,17,27,30-31H,6-7,9,12,14-16,18-22H2,1-3H3,(H,42,48)/t27?,30-/m1/s1
InChIKeyURAYZCTZOJIJIW-DINWUYGQSA-N
MW686.81 g/mol
LogP7.35
Rot. Bonds5

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

tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774280) has the molecular formula C37H44F2N8O3 and a molecular weight of 686.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774280
Molecular FormulaC37H44F2N8O3
Molecular Weight686.81 g/mol
Exact Mass686.35
IUPAC Nametert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1C(F)F)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2
InChIInChI=1S/C37H44F2N8O3/c1-36(2,3)50-35(48)42-30-24-11-5-4-10-23(24)22-37(30)15-19-45(20-16-37)32-28(31(38)39)41-29-33(43-32)47(27-14-6-7-21-49-27)44-34(29)46-18-9-12-25-26(46)13-8-17-40-25/h4-5,8,10-11,13,17,27,30-31H,6-7,9,12,14-16,18-22H2,1-3H3,(H,42,48)/t27?,30-/m1/s1
InChIKeyURAYZCTZOJIJIW-DINWUYGQSA-N
XLogP7.35
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[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'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774280) is tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1C(F)F)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is URAYZCTZOJIJIW-DINWUYGQSA-N. The full InChI is InChI=1S/C37H44F2N8O3/c1-36(2,3)50-35(48)42-30-24-11-5-4-10-23(24)22-37(30)15-19-45(20-16-37)32-28(31(38)39)41-29-33(43-32)47(27-14-6-7-21-49-27)44-34(29)46-18-9-12-25-26(46)13-8-17-40-25/h4-5,8,10-11,13,17,27,30-31H,6-7,9,12,14-16,18-22H2,1-3H3,(H,42,48)/t27?,30-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 686.81 g/mol, XLogP of 7.35, 5 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'-[5-(difluoromethyl)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).