tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C28H33F2IN6O3 — CID 155774168

IUPACtert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2c(F)ccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C28H33F2IN6O3/c1-27(2,3)40-26(38)34-23-21-16(17(29)7-8-18(21)30)14-28(23)9-11-36(12-10-28)19-15-32-22-24(31)35-37(25(22)33-19)20-6-4-5-13-39-20/h7-8,15,20,23H,4-6,9-14H2,1-3H3,(H,34,38)/t20?,23-/m0/s1
InChIKeyQJWZTSHNRSRQCC-AKRCKQFNSA-N
MW666.51 g/mol
LogP5.82
Rot. Bonds3

About tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774168) has the molecular formula C28H33F2IN6O3 and a molecular weight of 666.51 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774168
Molecular FormulaC28H33F2IN6O3
Molecular Weight666.51 g/mol
Exact Mass666.16
IUPAC Nametert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2c(F)ccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C28H33F2IN6O3/c1-27(2,3)40-26(38)34-23-21-16(17(29)7-8-18(21)30)14-28(23)9-11-36(12-10-28)19-15-32-22-24(31)35-37(25(22)33-19)20-6-4-5-13-39-20/h7-8,15,20,23H,4-6,9-14H2,1-3H3,(H,34,38)/t20?,23-/m0/s1
InChIKeyQJWZTSHNRSRQCC-AKRCKQFNSA-N
XLogP5.82
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774168) is tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2c(F)ccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is QJWZTSHNRSRQCC-AKRCKQFNSA-N. The full InChI is InChI=1S/C28H33F2IN6O3/c1-27(2,3)40-26(38)34-23-21-16(17(29)7-8-18(21)30)14-28(23)9-11-36(12-10-28)19-15-32-22-24(31)35-37(25(22)33-19)20-6-4-5-13-39-20/h7-8,15,20,23H,4-6,9-14H2,1-3H3,(H,34,38)/t20?,23-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 666.51 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4,7-difluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).