4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C23H23N7O2 — CID 11582756

IUPAC4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H23N7O2/c1-14-24-11-4-16(27-14)19-18(15-2-3-17-25-13-26-30(17)12-15)28-20(29-19)22-5-8-23(9-6-22,10-7-22)21(31)32/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,31,32)
InChIKeyGDAIFEPYRASGRM-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.56
Rot. Bonds4

About 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 11582756) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID11582756
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H23N7O2/c1-14-24-11-4-16(27-14)19-18(15-2-3-17-25-13-26-30(17)12-15)28-20(29-19)22-5-8-23(9-6-22,10-7-22)21(31)32/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,31,32)
InChIKeyGDAIFEPYRASGRM-UHFFFAOYSA-N
XLogP3.56
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 11582756) is 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1nccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GDAIFEPYRASGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-14-24-11-4-16(27-14)19-18(15-2-3-17-25-13-26-30(17)12-15)28-20(29-19)22-5-8-23(9-6-22,10-7-22)21(31)32/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpyrimidin-4-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 11582756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).