[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid

C24H29FN4O2 — CID 66705785

IUPAC[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid
SMILESCCC(C)(C)Cc1cnc(C(Cc2ccc(-c3ccc(F)cn3)cc2)N(C)C(=O)O)[nH]1
InChIInChI=1S/C24H29FN4O2/c1-5-24(2,3)13-19-15-27-22(28-19)21(29(4)23(30)31)12-16-6-8-17(9-7-16)20-11-10-18(25)14-26-20/h6-11,14-15,21H,5,12-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYXWGNIKIDSKVDG-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.48
Rot. Bonds8

About [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid

[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid (PubChem CID 66705785) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid
PubChem CID66705785
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid
SMILESCCC(C)(C)Cc1cnc(C(Cc2ccc(-c3ccc(F)cn3)cc2)N(C)C(=O)O)[nH]1
InChIInChI=1S/C24H29FN4O2/c1-5-24(2,3)13-19-15-27-22(28-19)21(29(4)23(30)31)12-16-6-8-17(9-7-16)20-11-10-18(25)14-26-20/h6-11,14-15,21H,5,12-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYXWGNIKIDSKVDG-UHFFFAOYSA-N
XLogP5.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]acetamide
CID 59161943
4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 66705641
3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid
CID 46885312
3-[3-(5-fluoro-2-pyridinyl)phenyl]propanoic acid
CID 166387567
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid
CID 59443560
6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
5-(2,2-dimethylbutyl)-2-[2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]-1H-imidazole
CID 170993784
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-5-fluoropyridine;7-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-1H-indazole;2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-6-methylpyridine;5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-2H-tetrazole;5-(2,2-dimethylbutyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1H-imidazole
CID 160687256
1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate
CID 90294914
1-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]ethanone
CID 59162014
1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
CID 143051679

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid?
The IUPAC name of [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid (CID 66705785) is [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid.
What is the SMILES notation for [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid?
The canonical SMILES for [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid is CCC(C)(C)Cc1cnc(C(Cc2ccc(-c3ccc(F)cn3)cc2)N(C)C(=O)O)[nH]1.
What is the InChIKey of [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid?
The InChIKey is YXWGNIKIDSKVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-5-24(2,3)13-19-15-27-22(28-19)21(29(4)23(30)31)12-16-6-8-17(9-7-16)20-11-10-18(25)14-26-20/h6-11,14-15,21H,5,12-13H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid?
[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid has a molecular weight of 424.52 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid is sourced from PubChem (CID 66705785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).