1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one

C26H26F8N2O3 — CID 160956973

IUPAC1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
SMILESCc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1
InChIInChI=1S/C26H26F8N2O3/c1-13-9-20(39-12-16-17(27)5-6-18(28)21(16)29)23-35-14(2)22(36(23)11-13)19(37)10-15(24(3,4)38)7-8-25(30,31)26(32,33)34/h5-6,9,11,15,38H,7-8,10,12H2,1-4H3
InChIKeySWMZPPGYSNRXAZ-UHFFFAOYSA-N
MW566.49 g/mol
LogP6.89
Rot. Bonds10

About 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one

1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one (PubChem CID 160956973) has the molecular formula C26H26F8N2O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
PubChem CID160956973
Molecular FormulaC26H26F8N2O3
Molecular Weight566.49 g/mol
Exact Mass566.18
IUPAC Name1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
SMILESCc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1
InChIInChI=1S/C26H26F8N2O3/c1-13-9-20(39-12-16-17(27)5-6-18(28)21(16)29)23-35-14(2)22(36(23)11-13)19(37)10-15(24(3,4)38)7-8-25(30,31)26(32,33)34/h5-6,9,11,15,38H,7-8,10,12H2,1-4H3
InChIKeySWMZPPGYSNRXAZ-UHFFFAOYSA-N
XLogP6.89
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
The IUPAC name of 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one (CID 160956973) is 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one.
What is the SMILES notation for 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
The canonical SMILES for 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one is Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1.
What is the InChIKey of 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
The InChIKey is SWMZPPGYSNRXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F8N2O3/c1-13-9-20(39-12-16-17(27)5-6-18(28)21(16)29)23-35-14(2)22(36(23)11-13)19(37)10-15(24(3,4)38)7-8-25(30,31)26(32,33)34/h5-6,9,11,15,38H,7-8,10,12H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one has a molecular weight of 566.49 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one is sourced from PubChem (CID 160956973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).