5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

C29H24F4N4O4S — CID 90447023

IUPAC5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCCOc1ncc(-c2oc(C)nc2-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F
InChIInChI=1S/C29H24F4N4O4S/c1-5-40-28-23(30)13-20(14-34-28)27-26(36-17(3)41-27)22-12-19(18-7-6-8-21(11-18)42(4,38)39)9-10-24(22)37-15-25(29(31,32)33)35-16(37)2/h6-15H,5H2,1-4H3
InChIKeyQBEASCYMKJMJKN-UHFFFAOYSA-N
MW600.59 g/mol
LogP6.83
Rot. Bonds7

About 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90447023) has the molecular formula C29H24F4N4O4S and a molecular weight of 600.59 g/mol. Its IUPAC name is 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
PubChem CID90447023
Molecular FormulaC29H24F4N4O4S
Molecular Weight600.59 g/mol
Exact Mass600.15
IUPAC Name5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCCOc1ncc(-c2oc(C)nc2-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F
InChIInChI=1S/C29H24F4N4O4S/c1-5-40-28-23(30)13-20(14-34-28)27-26(36-17(3)41-27)22-12-19(18-7-6-8-21(11-18)42(4,38)39)9-10-24(22)37-15-25(29(31,32)33)35-16(37)2/h6-15H,5H2,1-4H3
InChIKeyQBEASCYMKJMJKN-UHFFFAOYSA-N
XLogP6.83
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90447023) is 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is CCOc1ncc(-c2oc(C)nc2-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F.
What is the InChIKey of 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is QBEASCYMKJMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O4S/c1-5-40-28-23(30)13-20(14-34-28)27-26(36-17(3)41-27)22-12-19(18-7-6-8-21(11-18)42(4,38)39)9-10-24(22)37-15-25(29(31,32)33)35-16(37)2/h6-15H,5H2,1-4H3.
What are the key properties of 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 600.59 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90447023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).