2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C22H21FN4O3 — CID 151452515

IUPAC2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(C)n1ncc2cc(-c3nc(-c4ccc(CC(C)(F)C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C22H21FN4O3/c1-13(2)27-18-9-8-16(10-17(18)12-24-27)20-25-19(26-30-20)15-6-4-14(5-7-15)11-22(3,23)21(28)29/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyPGTYAIBNEKQRBX-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.69
Rot. Bonds6

About 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 151452515) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID151452515
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(C)n1ncc2cc(-c3nc(-c4ccc(CC(C)(F)C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C22H21FN4O3/c1-13(2)27-18-9-8-16(10-17(18)12-24-27)20-25-19(26-30-20)15-6-4-14(5-7-15)11-22(3,23)21(28)29/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyPGTYAIBNEKQRBX-UHFFFAOYSA-N
XLogP4.69
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037366
4-[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
CID 10383965
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
2-Methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037101
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311
2-Methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037820
2-(Cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037827
2-Propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037872
2-Methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
3-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]indole-7-carboxylic acid
CID 157037948
4-(Cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037963
4-(4-Fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157038028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 151452515) is 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)n1ncc2cc(-c3nc(-c4ccc(CC(C)(F)C(=O)O)cc4)no3)ccc21.
What is the InChIKey of 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is PGTYAIBNEKQRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13(2)27-18-9-8-16(10-17(18)12-24-27)20-25-19(26-30-20)15-6-4-14(5-7-15)11-22(3,23)21(28)29/h4-10,12-13H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 408.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 151452515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).