3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C24H26FN3O3 — CID 57411216

IUPAC3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(CC3CC3)[nH]2)c(F)c1
InChIInChI=1S/C24H26FN3O3/c1-14-8-21(31-13-24(2,3)23(29)30)26-12-19(14)16-6-7-18(20(25)10-16)22-27-11-17(28-22)9-15-4-5-15/h6-8,10-12,15H,4-5,9,13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyKGUJFFHJPGGIGM-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.03
Rot. Bonds8

About 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 57411216) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID57411216
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(CC3CC3)[nH]2)c(F)c1
InChIInChI=1S/C24H26FN3O3/c1-14-8-21(31-13-24(2,3)23(29)30)26-12-19(14)16-6-7-18(20(25)10-16)22-27-11-17(28-22)9-15-4-5-15/h6-8,10-12,15H,4-5,9,13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyKGUJFFHJPGGIGM-UHFFFAOYSA-N
XLogP5.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 57411216) is 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(CC3CC3)[nH]2)c(F)c1.
What is the InChIKey of 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is KGUJFFHJPGGIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-14-8-21(31-13-24(2,3)23(29)30)26-12-19(14)16-6-7-18(20(25)10-16)22-27-11-17(28-22)9-15-4-5-15/h6-8,10-12,15H,4-5,9,13H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 423.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 57411216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).