1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid

C22H24FN3O4 — CID 70969030

IUPAC1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)O)c2n1CCF
InChIInChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29)
InChIKeyAOLGVIBYJORXNT-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.66
Rot. Bonds6

About 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid

1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid (PubChem CID 70969030) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
PubChem CID70969030
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)O)c2n1CCF
InChIInChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29)
InChIKeyAOLGVIBYJORXNT-UHFFFAOYSA-N
XLogP3.66
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid (CID 70969030) is 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid is Cc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)O)c2n1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid?
The InChIKey is AOLGVIBYJORXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29).
What are the key properties of 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid?
1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid is sourced from PubChem (CID 70969030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).