sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride

C23H22N5NaO4 — CID 173039437

IUPACsodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride
SMILESCC[C@@H](C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N.[H-].[Na+]
InChIInChI=1S/C23H21N5O4.Na.H/c1-3-14(2)31-20-7-5-16(11-17(20)12-24)23-26-22(27-32-23)15-4-6-19-18(10-15)13-25-28(19)9-8-21(29)30;;/h4-7,10-11,13-14H,3,8-9H2,1-2H3,(H,29,30);;/q;+1;-1/t14-;;/m1../s1
InChIKeyKOTZSDTXLUFCKE-FMOMHUKBSA-N
MW455.45 g/mol
LogP1.39
Rot. Bonds8

About sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride

sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride (PubChem CID 173039437) has the molecular formula C23H22N5NaO4 and a molecular weight of 455.45 g/mol. Its IUPAC name is sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride.

Molecular Properties

Compound Namesodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride
PubChem CID173039437
Molecular FormulaC23H22N5NaO4
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Namesodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride
SMILESCC[C@@H](C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N.[H-].[Na+]
InChIInChI=1S/C23H21N5O4.Na.H/c1-3-14(2)31-20-7-5-16(11-17(20)12-24)23-26-22(27-32-23)15-4-6-19-18(10-15)13-25-28(19)9-8-21(29)30;;/h4-7,10-11,13-14H,3,8-9H2,1-2H3,(H,29,30);;/q;+1;-1/t14-;;/m1../s1
InChIKeyKOTZSDTXLUFCKE-FMOMHUKBSA-N
XLogP1.39
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride?
The IUPAC name of sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride (CID 173039437) is sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride.
What is the SMILES notation for sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride?
The canonical SMILES for sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride is CC[C@@H](C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N.[H-].[Na+].
What is the InChIKey of sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride?
The InChIKey is KOTZSDTXLUFCKE-FMOMHUKBSA-N. The full InChI is InChI=1S/C23H21N5O4.Na.H/c1-3-14(2)31-20-7-5-16(11-17(20)12-24)23-26-22(27-32-23)15-4-6-19-18(10-15)13-25-28(19)9-8-21(29)30;;/h4-7,10-11,13-14H,3,8-9H2,1-2H3,(H,29,30);;/q;+1;-1/t14-;;/m1../s1.
What are the key properties of sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride?
sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride has a molecular weight of 455.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid;hydride is sourced from PubChem (CID 173039437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).