tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate

C32H42FN7O4 — CID 155774114

IUPACtert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(F)cc2OC12CCN(c1cnc3c(N4CCCCC4)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C32H42FN7O4/c1-31(2,3)44-30(41)36-27-22-11-10-21(33)19-23(22)43-32(27)12-16-38(17-13-32)24-20-34-26-28(35-24)40(25-9-5-8-18-42-25)37-29(26)39-14-6-4-7-15-39/h10-11,19-20,25,27H,4-9,12-18H2,1-3H3,(H,36,41)/t25?,27-/m1/s1
InChIKeyTVGCIRBRMBRFLJ-ZCJYOONXSA-N
MW607.73 g/mol
LogP5.65
Rot. Bonds4

About tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate

tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (PubChem CID 155774114) has the molecular formula C32H42FN7O4 and a molecular weight of 607.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
PubChem CID155774114
Molecular FormulaC32H42FN7O4
Molecular Weight607.73 g/mol
Exact Mass607.33
IUPAC Nametert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(F)cc2OC12CCN(c1cnc3c(N4CCCCC4)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C32H42FN7O4/c1-31(2,3)44-30(41)36-27-22-11-10-21(33)19-23(22)43-32(27)12-16-38(17-13-32)24-20-34-26-28(35-24)40(25-9-5-8-18-42-25)37-29(26)39-14-6-4-7-15-39/h10-11,19-20,25,27H,4-9,12-18H2,1-3H3,(H,36,41)/t25?,27-/m1/s1
InChIKeyTVGCIRBRMBRFLJ-ZCJYOONXSA-N
XLogP5.65
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (CID 155774114) is tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccc(F)cc2OC12CCN(c1cnc3c(N4CCCCC4)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The InChIKey is TVGCIRBRMBRFLJ-ZCJYOONXSA-N. The full InChI is InChI=1S/C32H42FN7O4/c1-31(2,3)44-30(41)36-27-22-11-10-21(33)19-23(22)43-32(27)12-16-38(17-13-32)24-20-34-26-28(35-24)40(25-9-5-8-18-42-25)37-29(26)39-14-6-4-7-15-39/h10-11,19-20,25,27H,4-9,12-18H2,1-3H3,(H,36,41)/t25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate has a molecular weight of 607.73 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-fluoro-1'-[1-(oxan-2-yl)-3-piperidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate is sourced from PubChem (CID 155774114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).