ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile

C52H46F6N6O6S2 — CID 143830726

IUPACethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
SMILESCC.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2ccc(C#N)c(S(C)(=O)=O)c2)c1.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1
InChIInChI=1S/C26H22F3N3O3S.C24H18F3N3O3S.C2H6/c1-2-23-24(32-14-7-12-22(25(32)31-23)26(27,28)29)18-8-5-9-19(16-18)35-20-10-6-11-21(17-20)36(33,34)15-4-3-13-30;1-3-20-22(30-11-5-8-19(23(30)29-20)24(25,26)27)15-6-4-7-17(12-15)33-18-10-9-16(14-28)21(13-18)34(2,31)32;1-2/h5-12,14,16-17H,2-4,15H2,1H3;4-13H,3H2,1-2H3;1-2H3
InChIKeyISJCQCPCUDQKLX-UHFFFAOYSA-N
MW1029.10 g/mol
LogP13.13
Rot. Bonds13

About ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile

ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile (PubChem CID 143830726) has the molecular formula C52H46F6N6O6S2 and a molecular weight of 1029.10 g/mol. Its IUPAC name is ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile.

Molecular Properties

Compound Nameethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
PubChem CID143830726
Molecular FormulaC52H46F6N6O6S2
Molecular Weight1029.10 g/mol
Exact Mass1028.28
IUPAC Nameethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
SMILESCC.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2ccc(C#N)c(S(C)(=O)=O)c2)c1.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1
InChIInChI=1S/C26H22F3N3O3S.C24H18F3N3O3S.C2H6/c1-2-23-24(32-14-7-12-22(25(32)31-23)26(27,28)29)18-8-5-9-19(16-18)35-20-10-6-11-21(17-20)36(33,34)15-4-3-13-30;1-3-20-22(30-11-5-8-19(23(30)29-20)24(25,26)27)15-6-4-7-17(12-15)33-18-10-9-16(14-28)21(13-18)34(2,31)32;1-2/h5-12,14,16-17H,2-4,15H2,1H3;4-13H,3H2,1-2H3;1-2H3
InChIKeyISJCQCPCUDQKLX-UHFFFAOYSA-N
XLogP13.13
TPSA168.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.10
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile with MolForge

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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-Isopropyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 44136604
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-Ethyl-3-(3-((3-(methylsulfonyl)phenoxy)methyl)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137229
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
2-Isopropyl-3-(3-(3-(methylsulfonylmethyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137369
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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The IUPAC name of ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile (CID 143830726) is ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile.
What is the SMILES notation for ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The canonical SMILES for ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile is CC.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2ccc(C#N)c(S(C)(=O)=O)c2)c1.CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1.
What is the InChIKey of ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The InChIKey is ISJCQCPCUDQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S.C24H18F3N3O3S.C2H6/c1-2-23-24(32-14-7-12-22(25(32)31-23)26(27,28)29)18-8-5-9-19(16-18)35-20-10-6-11-21(17-20)36(33,34)15-4-3-13-30;1-3-20-22(30-11-5-8-19(23(30)29-20)24(25,26)27)15-6-4-7-17(12-15)33-18-10-9-16(14-28)21(13-18)34(2,31)32;1-2/h5-12,14,16-17H,2-4,15H2,1H3;4-13H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile has a molecular weight of 1029.10 g/mol, XLogP of 13.13, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]-2-methylsulfonylbenzonitrile;4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile is sourced from PubChem (CID 143830726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).