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

C33H42BrF2N7O3 — CID 156626404

IUPACtert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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(nc1Br)c(N1CCC(F)(F)CC1)nn3C1CCCCO1)CC2
InChIInChI=1S/C33H42BrF2N7O3/c1-31(2,3)46-30(44)38-25-22-9-5-4-8-21(22)20-32(25)11-15-42(16-12-32)29-26(34)37-24-27(39-29)43(23-10-6-7-19-45-23)40-28(24)41-17-13-33(35,36)14-18-41/h4-5,8-9,23,25H,6-7,10-20H2,1-3H3,(H,38,44)/t23?,25-/m1/s1
InChIKeyYRGLVLQRRJJPRS-XSWBTSGESA-N
MW702.64 g/mol
LogP6.93
Rot. Bonds4

About tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-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 156626404) has the molecular formula C33H42BrF2N7O3 and a molecular weight of 702.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID156626404
Molecular FormulaC33H42BrF2N7O3
Molecular Weight702.64 g/mol
Exact Mass701.25
IUPAC Nametert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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(nc1Br)c(N1CCC(F)(F)CC1)nn3C1CCCCO1)CC2
InChIInChI=1S/C33H42BrF2N7O3/c1-31(2,3)46-30(44)38-25-22-9-5-4-8-21(22)20-32(25)11-15-42(16-12-32)29-26(34)37-24-27(39-29)43(23-10-6-7-19-45-23)40-28(24)41-17-13-33(35,36)14-18-41/h4-5,8-9,23,25H,6-7,10-20H2,1-3H3,(H,38,44)/t23?,25-/m1/s1
InChIKeyYRGLVLQRRJJPRS-XSWBTSGESA-N
XLogP6.93
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 156626404) is tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-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(nc1Br)c(N1CCC(F)(F)CC1)nn3C1CCCCO1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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 YRGLVLQRRJJPRS-XSWBTSGESA-N. The full InChI is InChI=1S/C33H42BrF2N7O3/c1-31(2,3)46-30(44)38-25-22-9-5-4-8-21(22)20-32(25)11-15-42(16-12-32)29-26(34)37-24-27(39-29)43(23-10-6-7-19-45-23)40-28(24)41-17-13-33(35,36)14-18-41/h4-5,8-9,23,25H,6-7,10-20H2,1-3H3,(H,38,44)/t23?,25-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-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-bromo-3-(4,4-difluoropiperidin-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 702.64 g/mol, XLogP of 6.93, 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'-[5-bromo-3-(4,4-difluoropiperidin-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 156626404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).