1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

C23H22ClFN6O2 — CID 71726760

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCn1nc(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C23H22ClFN6O2/c1-3-31-21(10-14(2)29-31)28-23-26-8-6-19(27-23)15-7-9-30(22(33)12-15)20(13-32)16-4-5-17(24)18(25)11-16/h4-12,20,32H,3,13H2,1-2H3,(H,26,27,28)/t20-/m1/s1
InChIKeyGHZDYDZCPLVBIW-HXUWFJFHSA-N
MW468.92 g/mol
LogP3.95
Rot. Bonds7

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 71726760) 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-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID71726760
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCn1nc(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C23H22ClFN6O2/c1-3-31-21(10-14(2)29-31)28-23-26-8-6-19(27-23)15-7-9-30(22(33)12-15)20(13-32)16-4-5-17(24)18(25)11-16/h4-12,20,32H,3,13H2,1-2H3,(H,26,27,28)/t20-/m1/s1
InChIKeyGHZDYDZCPLVBIW-HXUWFJFHSA-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-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 71726760) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-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-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one is CCn1nc(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is GHZDYDZCPLVBIW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-3-31-21(10-14(2)29-31)28-23-26-8-6-19(27-23)15-7-9-30(22(33)12-15)20(13-32)16-4-5-17(24)18(25)11-16/h4-12,20,32H,3,13H2,1-2H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-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-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71726760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).