1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

C26H20F4N4O4 — CID 118020605

IUPAC1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CC2)ncc1-c1cnc(-c2ncc(-c3ccccc3OC(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C26H20F4N4O4/c1-14-8-21(37-13-25(6-7-25)24(35)36)31-11-17(14)15-9-18(27)22(32-10-15)23-33-12-19(34-23)16-4-2-3-5-20(16)38-26(28,29)30/h2-5,8-12H,6-7,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyVJUAXCILDHTBPI-UHFFFAOYSA-N
MW528.46 g/mol
LogP5.79
Rot. Bonds8

About 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 118020605) has the molecular formula C26H20F4N4O4 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID118020605
Molecular FormulaC26H20F4N4O4
Molecular Weight528.46 g/mol
Exact Mass528.14
IUPAC Name1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CC2)ncc1-c1cnc(-c2ncc(-c3ccccc3OC(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C26H20F4N4O4/c1-14-8-21(37-13-25(6-7-25)24(35)36)31-11-17(14)15-9-18(27)22(32-10-15)23-33-12-19(34-23)16-4-2-3-5-20(16)38-26(28,29)30/h2-5,8-12H,6-7,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyVJUAXCILDHTBPI-UHFFFAOYSA-N
XLogP5.79
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 118020605) is 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1cnc(-c2ncc(-c3ccccc3OC(F)(F)F)[nH]2)c(F)c1.
What is the InChIKey of 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is VJUAXCILDHTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O4/c1-14-8-21(37-13-25(6-7-25)24(35)36)31-11-17(14)15-9-18(27)22(32-10-15)23-33-12-19(34-23)16-4-2-3-5-20(16)38-26(28,29)30/h2-5,8-12H,6-7,13H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 528.46 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-fluoro-6-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118020605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).