methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate

C22H13ClFN5O3 — CID 146662088

IUPACmethyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)n1
InChIInChI=1S/C22H13ClFN5O3/c1-31-22(30)19-10-32-21(28-19)11-6-18-17(25-8-11)5-4-16(27-18)14-9-26-29-20(14)13-7-12(23)2-3-15(13)24/h2-10H,1H3,(H,26,29)
InChIKeyXLCCAUMFEZLDLA-UHFFFAOYSA-N
MW449.83 g/mol
LogP4.92
Rot. Bonds4

About methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate

methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 146662088) has the molecular formula C22H13ClFN5O3 and a molecular weight of 449.83 g/mol. Its IUPAC name is methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate
PubChem CID146662088
Molecular FormulaC22H13ClFN5O3
Molecular Weight449.83 g/mol
Exact Mass449.07
IUPAC Namemethyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)n1
InChIInChI=1S/C22H13ClFN5O3/c1-31-22(30)19-10-32-21(28-19)11-6-18-17(25-8-11)5-4-16(27-18)14-9-26-29-20(14)13-7-12(23)2-3-15(13)24/h2-10H,1H3,(H,26,29)
InChIKeyXLCCAUMFEZLDLA-UHFFFAOYSA-N
XLogP4.92
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate (CID 146662088) is methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)n1.
What is the InChIKey of methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is XLCCAUMFEZLDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O3/c1-31-22(30)19-10-32-21(28-19)11-6-18-17(25-8-11)5-4-16(27-18)14-9-26-29-20(14)13-7-12(23)2-3-15(13)24/h2-10H,1H3,(H,26,29).
What are the key properties of methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 449.83 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 146662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).