1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

C23H22ClFN6O2 — CID 84973109

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C)n1
InChIInChI=1S/C23H22ClFN6O2/c1-3-30-12-20(14(2)29-30)28-23-26-8-6-19(27-23)15-7-9-31(22(33)11-15)21(13-32)16-4-5-17(24)18(25)10-16/h4-12,21,32H,3,13H2,1-2H3,(H,26,27,28)/t21-/m1/s1
InChIKeyULOBOPPHTKWOKZ-OAQYLSRUSA-N
MW468.92 g/mol
LogP3.95
Rot. Bonds7

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973109) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID84973109
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C)n1
InChIInChI=1S/C23H22ClFN6O2/c1-3-30-12-20(14(2)29-30)28-23-26-8-6-19(27-23)15-7-9-31(22(33)11-15)21(13-32)16-4-5-17(24)18(25)10-16/h4-12,21,32H,3,13H2,1-2H3,(H,26,27,28)/t21-/m1/s1
InChIKeyULOBOPPHTKWOKZ-OAQYLSRUSA-N
XLogP3.95
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 84973109) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is ULOBOPPHTKWOKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-3-30-12-20(14(2)29-30)28-23-26-8-6-19(27-23)15-7-9-31(22(33)11-15)21(13-32)16-4-5-17(24)18(25)10-16/h4-12,21,32H,3,13H2,1-2H3,(H,26,27,28)/t21-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 468.92 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).