1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone

C19H14ClF2N3O2 — CID 58318710

IUPAC1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone
SMILESCC(F)(F)c1cccc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIInChI=1S/C19H14ClF2N3O2/c1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16/h2-7,9-11H,8H2,1H3
InChIKeyGZBOZGDJTNVMDF-UHFFFAOYSA-N
MW389.79 g/mol
LogP4.85
Rot. Bonds6

About 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone (PubChem CID 58318710) has the molecular formula C19H14ClF2N3O2 and a molecular weight of 389.79 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone
PubChem CID58318710
Molecular FormulaC19H14ClF2N3O2
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone
SMILESCC(F)(F)c1cccc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIInChI=1S/C19H14ClF2N3O2/c1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16/h2-7,9-11H,8H2,1H3
InChIKeyGZBOZGDJTNVMDF-UHFFFAOYSA-N
XLogP4.85
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone (CID 58318710) is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone is CC(F)(F)c1cccc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1.
What is the InChIKey of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The InChIKey is GZBOZGDJTNVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O2/c1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16/h2-7,9-11H,8H2,1H3.
What are the key properties of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone has a molecular weight of 389.79 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[6-(1,1-difluoroethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58318710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).