4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C24H24FN3O3 — CID 176791153

IUPAC4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(-c2ccc(C(=O)NC34CCC(C(=O)O)(CC3)CC4)cc2)c2c(F)cccc21
InChIInChI=1S/C24H24FN3O3/c1-28-18-4-2-3-17(25)19(18)20(27-28)15-5-7-16(8-6-15)21(29)26-24-12-9-23(10-13-24,11-14-24)22(30)31/h2-8H,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyULXOOZPCYUQEKG-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.29
Rot. Bonds4

About 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 176791153) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID176791153
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(-c2ccc(C(=O)NC34CCC(C(=O)O)(CC3)CC4)cc2)c2c(F)cccc21
InChIInChI=1S/C24H24FN3O3/c1-28-18-4-2-3-17(25)19(18)20(27-28)15-5-7-16(8-6-15)21(29)26-24-12-9-23(10-13-24,11-14-24)22(30)31/h2-8H,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyULXOOZPCYUQEKG-UHFFFAOYSA-N
XLogP4.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 176791153) is 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1nc(-c2ccc(C(=O)NC34CCC(C(=O)O)(CC3)CC4)cc2)c2c(F)cccc21.
What is the InChIKey of 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is ULXOOZPCYUQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-28-18-4-2-3-17(25)19(18)20(27-28)15-5-7-16(8-6-15)21(29)26-24-12-9-23(10-13-24,11-14-24)22(30)31/h2-8H,9-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoro-1-methylindazol-3-yl)benzoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 176791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).