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

C27H32FIN6O4 — CID 155774181

IUPACtert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[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(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C27H32FIN6O4/c1-26(2,3)39-25(36)32-22-17-8-7-16(28)14-18(17)38-27(22)9-11-34(12-10-27)19-15-30-21-23(29)33-35(24(21)31-19)20-6-4-5-13-37-20/h7-8,14-15,20,22H,4-6,9-13H2,1-3H3,(H,32,36)/t20?,22-/m1/s1
InChIKeyQWGFNRBZPFCLLK-LWMIZPGFSA-N
MW650.49 g/mol
LogP5.27
Rot. Bonds3

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

tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (PubChem CID 155774181) has the molecular formula C27H32FIN6O4 and a molecular weight of 650.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[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'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
PubChem CID155774181
Molecular FormulaC27H32FIN6O4
Molecular Weight650.49 g/mol
Exact Mass650.15
IUPAC Nametert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[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(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C27H32FIN6O4/c1-26(2,3)39-25(36)32-22-17-8-7-16(28)14-18(17)38-27(22)9-11-34(12-10-27)19-15-30-21-23(29)33-35(24(21)31-19)20-6-4-5-13-37-20/h7-8,14-15,20,22H,4-6,9-13H2,1-3H3,(H,32,36)/t20?,22-/m1/s1
InChIKeyQWGFNRBZPFCLLK-LWMIZPGFSA-N
XLogP5.27
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[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'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (CID 155774181) is tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[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'-[3-iodo-1-(oxan-2-yl)pyrazolo[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'-[3-iodo-1-(oxan-2-yl)pyrazolo[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(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The InChIKey is QWGFNRBZPFCLLK-LWMIZPGFSA-N. The full InChI is InChI=1S/C27H32FIN6O4/c1-26(2,3)39-25(36)32-22-17-8-7-16(28)14-18(17)38-27(22)9-11-34(12-10-27)19-15-30-21-23(29)33-35(24(21)31-19)20-6-4-5-13-37-20/h7-8,14-15,20,22H,4-6,9-13H2,1-3H3,(H,32,36)/t20?,22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate has a molecular weight of 650.49 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate is sourced from PubChem (CID 155774181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).