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

C21H18ClFN6O2 — CID 86696674

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1
InChIInChI=1S/C21H18ClFN6O2/c1-28-11-15(10-25-28)26-21-24-6-4-18(27-21)13-5-7-29(20(31)9-13)19(12-30)14-2-3-16(22)17(23)8-14/h2-11,19,30H,12H2,1H3,(H,24,26,27)/t19-/m1/s1
InChIKeyTYDMCOHVPUYYGK-LJQANCHMSA-N
MW440.87 g/mol
LogP3.16
Rot. Bonds6

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

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 86696674) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID86696674
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1
InChIInChI=1S/C21H18ClFN6O2/c1-28-11-15(10-25-28)26-21-24-6-4-18(27-21)13-5-7-29(20(31)9-13)19(12-30)14-2-3-16(22)17(23)8-14/h2-11,19,30H,12H2,1H3,(H,24,26,27)/t19-/m1/s1
InChIKeyTYDMCOHVPUYYGK-LJQANCHMSA-N
XLogP3.16
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 86696674) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-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-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is Cn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is TYDMCOHVPUYYGK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-28-11-15(10-25-28)26-21-24-6-4-18(27-21)13-5-7-29(20(31)9-13)19(12-30)14-2-3-16(22)17(23)8-14/h2-11,19,30H,12H2,1H3,(H,24,26,27)/t19-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 440.87 g/mol, XLogP of 3.16, 6 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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 86696674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).