1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

C22H18ClFN6O — CID 84973118

IUPAC1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESC=C(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3CC)n2)cc1=O
InChIInChI=1S/C22H18ClFN6O/c1-3-30-20(7-10-26-30)28-22-25-9-6-19(27-22)16-8-11-29(21(31)13-16)14(2)15-4-5-17(23)18(24)12-15/h4-13H,2-3H2,1H3,(H,25,27,28)
InChIKeyGOBONOWMMZUQGE-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.58
Rot. Bonds6

About 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973118) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID84973118
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESC=C(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3CC)n2)cc1=O
InChIInChI=1S/C22H18ClFN6O/c1-3-30-20(7-10-26-30)28-22-25-9-6-19(27-22)16-8-11-29(21(31)13-16)14(2)15-4-5-17(23)18(24)12-15/h4-13H,2-3H2,1H3,(H,25,27,28)
InChIKeyGOBONOWMMZUQGE-UHFFFAOYSA-N
XLogP4.58
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 84973118) is 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one is C=C(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3CC)n2)cc1=O.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is GOBONOWMMZUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c1-3-30-20(7-10-26-30)28-22-25-9-6-19(27-22)16-8-11-29(21(31)13-16)14(2)15-4-5-17(23)18(24)12-15/h4-13H,2-3H2,1H3,(H,25,27,28).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 436.88 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).