sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride

C21H22FN4NaO4 — CID 173082515

IUPACsodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride
SMILESCC(C)c1noc(CN2CC(Oc3ccc(-c4ccc(C(=O)O)c(F)c4)nc3)C2)n1.[H-].[Na+]
InChIInChI=1S/C21H21FN4O4.Na.H/c1-12(2)20-24-19(30-25-20)11-26-9-15(10-26)29-14-4-6-18(23-8-14)13-3-5-16(21(27)28)17(22)7-13;;/h3-8,12,15H,9-11H2,1-2H3,(H,27,28);;/q;+1;-1
InChIKeyITFLISNKGJOHAU-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.47
Rot. Bonds7

About sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride

sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride (PubChem CID 173082515) has the molecular formula C21H22FN4NaO4 and a molecular weight of 436.42 g/mol. Its IUPAC name is sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride.

Molecular Properties

Compound Namesodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride
PubChem CID173082515
Molecular FormulaC21H22FN4NaO4
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Namesodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride
SMILESCC(C)c1noc(CN2CC(Oc3ccc(-c4ccc(C(=O)O)c(F)c4)nc3)C2)n1.[H-].[Na+]
InChIInChI=1S/C21H21FN4O4.Na.H/c1-12(2)20-24-19(30-25-20)11-26-9-15(10-26)29-14-4-6-18(23-8-14)13-3-5-16(21(27)28)17(22)7-13;;/h3-8,12,15H,9-11H2,1-2H3,(H,27,28);;/q;+1;-1
InChIKeyITFLISNKGJOHAU-UHFFFAOYSA-N
XLogP0.47
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride?
The IUPAC name of sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride (CID 173082515) is sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride.
What is the SMILES notation for sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride?
The canonical SMILES for sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride is CC(C)c1noc(CN2CC(Oc3ccc(-c4ccc(C(=O)O)c(F)c4)nc3)C2)n1.[H-].[Na+].
What is the InChIKey of sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride?
The InChIKey is ITFLISNKGJOHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4.Na.H/c1-12(2)20-24-19(30-25-20)11-26-9-15(10-26)29-14-4-6-18(23-8-14)13-3-5-16(21(27)28)17(22)7-13;;/h3-8,12,15H,9-11H2,1-2H3,(H,27,28);;/q;+1;-1.
What are the key properties of sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride?
sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride has a molecular weight of 436.42 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-fluoro-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid;hydride is sourced from PubChem (CID 173082515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).