2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone

C19H14F3N3O2 — CID 58318706

IUPAC2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
SMILESCC(F)(F)c1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1
InChIInChI=1S/C19H14F3N3O2/c1-19(21,22)13-2-3-15(25-8-13)7-18(26)12-4-14(20)6-16(5-12)27-17-9-23-11-24-10-17/h2-6,8-11H,7H2,1H3
InChIKeyXYQOBRGBUCFQMS-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.34
Rot. Bonds6

About 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone

2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone (PubChem CID 58318706) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
PubChem CID58318706
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
SMILESCC(F)(F)c1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1
InChIInChI=1S/C19H14F3N3O2/c1-19(21,22)13-2-3-15(25-8-13)7-18(26)12-4-14(20)6-16(5-12)27-17-9-23-11-24-10-17/h2-6,8-11H,7H2,1H3
InChIKeyXYQOBRGBUCFQMS-UHFFFAOYSA-N
XLogP4.34
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methyl-2-pyridinyl)-3-pyridin-3-yloxybenzamide
CID 51033560
3-fluoro-N-(5-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936731
3-fluoro-N-(6-methoxy-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936736
3-chloro-N-[5-fluoro-6-(fluoromethyl)-2-pyridinyl]-5-pyrimidin-5-yloxybenzamide
CID 69936790
3-fluoro-5-pyrimidin-5-yloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 69936803
3-chloro-N-[6-(difluoromethyl)-5-fluoropyridin-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 69936808
3-fluoro-N-(6-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936858
N-[6-(difluoromethyl)pyridin-2-yl]-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 69936867
3-fluoro-N-pyridin-2-yl-5-pyrimidin-5-yloxybenzamide
CID 69936868
N-(4-chloro-2-pyridinyl)-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 69936872
3-chloro-N-(5-fluoro-6-methyl-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936909
N-(5-fluoro-2-pyridinyl)-3-methyl-5-pyrimidin-5-yloxybenzamide
CID 69936926

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone (CID 58318706) is 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone is CC(F)(F)c1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?
The InChIKey is XYQOBRGBUCFQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-19(21,22)13-2-3-15(25-8-13)7-18(26)12-4-14(20)6-16(5-12)27-17-9-23-11-24-10-17/h2-6,8-11H,7H2,1H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?
2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone has a molecular weight of 373.33 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone is sourced from PubChem (CID 58318706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).