acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)

C72H63F9N6O13S3 — CID 160651524

IUPACacetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)
SMILESCC(=O)O.CCOC(C)=O.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/3C22H17F3N2O3S.C4H8O2.C2H4O2/c3*1-14-20(27-11-5-10-19(21(27)26-14)22(23,24)25)15-6-3-7-16(12-15)30-17-8-4-9-18(13-17)31(2,28)29;1-3-6-4(2)5;1-2(3)4/h3*3-13H,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyNNPUZJUCADGHEW-UHFFFAOYSA-N
MW1487.51 g/mol
LogP17.23
Rot. Bonds13

About acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)

acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine) (PubChem CID 160651524) has the molecular formula C72H63F9N6O13S3 and a molecular weight of 1487.51 g/mol. Its IUPAC name is acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine).

Molecular Properties

Compound Nameacetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)
PubChem CID160651524
Molecular FormulaC72H63F9N6O13S3
Molecular Weight1487.51 g/mol
Exact Mass1486.35
IUPAC Nameacetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)
SMILESCC(=O)O.CCOC(C)=O.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/3C22H17F3N2O3S.C4H8O2.C2H4O2/c3*1-14-20(27-11-5-10-19(21(27)26-14)22(23,24)25)15-6-3-7-16(12-15)30-17-8-4-9-18(13-17)31(2,28)29;1-3-6-4(2)5;1-2(3)4/h3*3-13H,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyNNPUZJUCADGHEW-UHFFFAOYSA-N
XLogP17.23
TPSA245.61 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.51
LogP ≤ 517.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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Related Compounds

2-Benzyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 42641405
2-Isopropyl-3-(3-(3-(methylsulfonyl)benzyloxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136346
2-Isopropyl-8-(trifluoromethyl)-3-(3-(3-(trifluoromethylsulfonyl)phenoxy)phenyl)imidazo[1,2-a]pyridine
CID 44136351
2-Tert-butyl-3-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136717
3-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136969
2-Methyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137366
3-(3-(3-(Ethylsulfonyl)phenoxy)phenyl)-2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137367
3-(3-(3-(2-Methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 44137503
2-Ethyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137636
3-(3-(3-(Isopropylsulfonyl)phenoxy)phenyl)-2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 46226318
2-Isopropyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 46877573
3-[3-(3-Methylsulfonylphenoxy)phenyl]-2-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 46877575

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The IUPAC name of acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine) (CID 160651524) is acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine).
What is the SMILES notation for acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The canonical SMILES for acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine) is CC(=O)O.CCOC(C)=O.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The InChIKey is NNPUZJUCADGHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H17F3N2O3S.C4H8O2.C2H4O2/c3*1-14-20(27-11-5-10-19(21(27)26-14)22(23,24)25)15-6-3-7-16(12-15)30-17-8-4-9-18(13-17)31(2,28)29;1-3-6-4(2)5;1-2(3)4/h3*3-13H,1-2H3;3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine)?
acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine) has a molecular weight of 1487.51 g/mol, XLogP of 17.23, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl acetate;tris(2-methyl-3-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine) is sourced from PubChem (CID 160651524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).