[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate

C23H20ClFN6O3 — CID 84973117

IUPAC[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate
SMILESCC(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O
InChIInChI=1S/C23H20ClFN6O3/c1-14(32)34-13-20(16-3-4-17(24)18(25)11-16)31-10-7-15(12-22(31)33)19-5-8-26-23(28-19)29-21-6-9-27-30(21)2/h3-12,20H,13H2,1-2H3,(H,26,28,29)/t20-/m1/s1
InChIKeyYPZQZCWXDNDIMD-HXUWFJFHSA-N
MW482.90 g/mol
LogP3.73
Rot. Bonds7

About [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate

[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate (PubChem CID 84973117) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate
PubChem CID84973117
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Name[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate
SMILESCC(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O
InChIInChI=1S/C23H20ClFN6O3/c1-14(32)34-13-20(16-3-4-17(24)18(25)11-16)31-10-7-15(12-22(31)33)19-5-8-26-23(28-19)29-21-6-9-27-30(21)2/h3-12,20H,13H2,1-2H3,(H,26,28,29)/t20-/m1/s1
InChIKeyYPZQZCWXDNDIMD-HXUWFJFHSA-N
XLogP3.73
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 71727581
CID 71727581
CID 71727133
CID 71727133
CID 71727368
CID 71727368
CID 71727944
CID 71727944
CID 78160623
CID 78160623
CID 89784628
CID 89784628
CID 89795308
CID 89795308
CID 71726759
CID 71726759
CID 71726760
CID 71726760
CID 71726764
CID 71726764
CID 71727369
CID 71727369
CID 71727693
CID 71727693

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate?
The IUPAC name of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate (CID 84973117) is [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate?
The canonical SMILES for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate is CC(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O.
What is the InChIKey of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate?
The InChIKey is YPZQZCWXDNDIMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-14(32)34-13-20(16-3-4-17(24)18(25)11-16)31-10-7-15(12-22(31)33)19-5-8-26-23(28-19)29-21-6-9-27-30(21)2/h3-12,20H,13H2,1-2H3,(H,26,28,29)/t20-/m1/s1.
What are the key properties of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate?
[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate has a molecular weight of 482.90 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] acetate is sourced from PubChem (CID 84973117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).