tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate

C20H22BrFN4O3 — CID 136962477

IUPACtert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(Br)c(F)ccc4nn23)CC1
InChIInChI=1S/C20H22BrFN4O3/c1-20(2,3)29-19(28)25-8-6-11(7-9-25)14-10-15(27)23-18-16-13(24-26(14)18)5-4-12(22)17(16)21/h4-5,10-11H,6-9H2,1-3H3,(H,23,27)
InChIKeyWHLFGKZBUFBVBS-UHFFFAOYSA-N
MW465.32 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate

tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate (PubChem CID 136962477) has the molecular formula C20H22BrFN4O3 and a molecular weight of 465.32 g/mol. Its IUPAC name is tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
PubChem CID136962477
Molecular FormulaC20H22BrFN4O3
Molecular Weight465.32 g/mol
Exact Mass464.09
IUPAC Nametert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(Br)c(F)ccc4nn23)CC1
InChIInChI=1S/C20H22BrFN4O3/c1-20(2,3)29-19(28)25-8-6-11(7-9-25)14-10-15(27)23-18-16-13(24-26(14)18)5-4-12(22)17(16)21/h4-5,10-11H,6-9H2,1-3H3,(H,23,27)
InChIKeyWHLFGKZBUFBVBS-UHFFFAOYSA-N
XLogP4.19
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate (CID 136962477) is tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(Br)c(F)ccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The InChIKey is WHLFGKZBUFBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O3/c1-20(2,3)29-19(28)25-8-6-11(7-9-25)14-10-15(27)23-18-16-13(24-26(14)18)5-4-12(22)17(16)21/h4-5,10-11H,6-9H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate has a molecular weight of 465.32 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136962477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).