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

C26H22F3N3O3S — CID 58259587

IUPAC4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
SMILESCCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1
InChIInChI=1S/C26H22F3N3O3S/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/h5-12,14,16-17H,2-4,15H2,1H3
InChIKeySIKDPMBPXLWIJM-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.45
Rot. Bonds8

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

4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile (PubChem CID 58259587) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
PubChem CID58259587
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile
SMILESCCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1
InChIInChI=1S/C26H22F3N3O3S/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/h5-12,14,16-17H,2-4,15H2,1H3
InChIKeySIKDPMBPXLWIJM-UHFFFAOYSA-N
XLogP6.45
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The IUPAC name of 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile (CID 58259587) is 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The canonical SMILES for 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile is CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCC#N)c2)c1.
What is the InChIKey of 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
The InChIKey is SIKDPMBPXLWIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/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/h5-12,14,16-17H,2-4,15H2,1H3.
What are the key properties of 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile?
4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile has a molecular weight of 513.54 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]phenyl]sulfonylbutanenitrile is sourced from PubChem (CID 58259587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).