tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate

C25H29FN4O3 — CID 170694005

IUPACtert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(-c3ccnc4c3C3(CCC3)C(=O)N4)c2)CC1
InChIInChI=1S/C25H29FN4O3/c1-24(2,3)33-23(32)30-11-9-29(10-12-30)18-14-16(13-17(26)15-18)19-5-8-27-21-20(19)25(6-4-7-25)22(31)28-21/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,27,28,31)
InChIKeyQXWWRXXNABDCCY-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate (PubChem CID 170694005) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
PubChem CID170694005
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nametert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(-c3ccnc4c3C3(CCC3)C(=O)N4)c2)CC1
InChIInChI=1S/C25H29FN4O3/c1-24(2,3)33-23(32)30-11-9-29(10-12-30)18-14-16(13-17(26)15-18)19-5-8-27-21-20(19)25(6-4-7-25)22(31)28-21/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,27,28,31)
InChIKeyQXWWRXXNABDCCY-UHFFFAOYSA-N
XLogP4.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate (CID 170694005) is tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(-c3ccnc4c3C3(CCC3)C(=O)N4)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is QXWWRXXNABDCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-24(2,3)33-23(32)30-11-9-29(10-12-30)18-14-16(13-17(26)15-18)19-5-8-27-21-20(19)25(6-4-7-25)22(31)28-21/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,27,28,31).
What are the key properties of tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170694005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).