1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one

C25H26F7N3O3 — CID 159633063

IUPAC1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
SMILESCc1cc(OCc2c(F)cncc2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1
InChIInChI=1S/C25H26F7N3O3/c1-13-7-20(38-12-16-17(26)9-33-10-18(16)27)22-34-14(2)21(35(22)11-13)19(36)8-15(23(3,4)37)5-6-24(28,29)25(30,31)32/h7,9-11,15,37H,5-6,8,12H2,1-4H3
InChIKeyMPJLQCMPJCRSKR-UHFFFAOYSA-N
MW549.49 g/mol
LogP6.14
Rot. Bonds10

About 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one

1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one (PubChem CID 159633063) has the molecular formula C25H26F7N3O3 and a molecular weight of 549.49 g/mol. Its IUPAC name is 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
PubChem CID159633063
Molecular FormulaC25H26F7N3O3
Molecular Weight549.49 g/mol
Exact Mass549.19
IUPAC Name1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one
SMILESCc1cc(OCc2c(F)cncc2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1
InChIInChI=1S/C25H26F7N3O3/c1-13-7-20(38-12-16-17(26)9-33-10-18(16)27)22-34-14(2)21(35(22)11-13)19(36)8-15(23(3,4)37)5-6-24(28,29)25(30,31)32/h7,9-11,15,37H,5-6,8,12H2,1-4H3
InChIKeyMPJLQCMPJCRSKR-UHFFFAOYSA-N
XLogP6.14
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[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-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one (CID 159633063) is 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[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-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[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-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one is Cc1cc(OCc2c(F)cncc2F)c2nc(C)c(C(=O)CC(CCC(F)(F)C(F)(F)F)C(C)(C)O)n2c1.
What is the InChIKey of 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
The InChIKey is MPJLQCMPJCRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O3/c1-13-7-20(38-12-16-17(26)9-33-10-18(16)27)22-34-14(2)21(35(22)11-13)19(36)8-15(23(3,4)37)5-6-24(28,29)25(30,31)32/h7,9-11,15,37H,5-6,8,12H2,1-4H3.
What are the key properties of 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-6,6,7,7,7-pentafluoro-3-(2-hydroxypropan-2-yl)heptan-1-one?
1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[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 549.49 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(3,5-difluoro-4-pyridinyl)methoxy]-2,6-dimethylimidazo[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 159633063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).