tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

C25H26FN5O4 — CID 137054016

IUPACtert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5cccc(F)c5=O)cccc4nn23)CC1
InChIInChI=1S/C25H26FN5O4/c1-25(2,3)35-24(34)29-12-9-15(10-13-29)19-14-20(32)27-22-21-17(28-31(19)22)7-4-8-18(21)30-11-5-6-16(26)23(30)33/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,32)
InChIKeyNJWITYJPTIECDE-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 137054016) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID137054016
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Nametert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5cccc(F)c5=O)cccc4nn23)CC1
InChIInChI=1S/C25H26FN5O4/c1-25(2,3)35-24(34)29-12-9-15(10-13-29)19-14-20(32)27-22-21-17(28-31(19)22)7-4-8-18(21)30-11-5-6-16(26)23(30)33/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,32)
InChIKeyNJWITYJPTIECDE-UHFFFAOYSA-N
XLogP3.58
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 137054016) is tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5cccc(F)c5=O)cccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is NJWITYJPTIECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-25(2,3)35-24(34)29-12-9-15(10-13-29)19-14-20(32)27-22-21-17(28-31(19)22)7-4-8-18(21)30-11-5-6-16(26)23(30)33/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-(3-fluoro-2-oxo-1-pyridinyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137054016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).