1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

C22H23Cl2FN6O2 — CID 11443285

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C22H23Cl2FN6O2/c1-13-11-29(17-10-18(33-3)15(23)9-16(17)25)7-8-30(13)19(32)12-31-14(2)20(24)21(28-31)22-26-5-4-6-27-22/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyKUMQEJLDOXCLQL-ZDUSSCGKSA-N
MW493.37 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (PubChem CID 11443285) has the molecular formula C22H23Cl2FN6O2 and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
PubChem CID11443285
Molecular FormulaC22H23Cl2FN6O2
Molecular Weight493.37 g/mol
Exact Mass492.12
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C22H23Cl2FN6O2/c1-13-11-29(17-10-18(33-3)15(23)9-16(17)25)7-8-30(13)19(32)12-31-14(2)20(24)21(28-31)22-26-5-4-6-27-22/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyKUMQEJLDOXCLQL-ZDUSSCGKSA-N
XLogP3.84
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (CID 11443285) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The InChIKey is KUMQEJLDOXCLQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O2/c1-13-11-29(17-10-18(33-3)15(23)9-16(17)25)7-8-30(13)19(32)12-31-14(2)20(24)21(28-31)22-26-5-4-6-27-22/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone has a molecular weight of 493.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 11443285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).