1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

C22H23ClFN7O3 — CID 118057201

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4N=CON4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C22H23ClFN7O3/c1-13-10-29(17-9-18(33-2)15(23)8-16(17)24)6-7-30(13)19(32)11-31-22-14(4-3-5-25-22)20(27-31)21-26-12-34-28-21/h3-5,8-9,12-13,21,28H,6-7,10-11H2,1-2H3/t13-,21?/m0/s1
InChIKeyXWCDGFYOVVTRCZ-JRTLGTJJSA-N
MW487.92 g/mol
LogP2.53
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 118057201) has the molecular formula C22H23ClFN7O3 and a molecular weight of 487.92 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID118057201
Molecular FormulaC22H23ClFN7O3
Molecular Weight487.92 g/mol
Exact Mass487.15
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4N=CON4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C22H23ClFN7O3/c1-13-10-29(17-9-18(33-2)15(23)8-16(17)24)6-7-30(13)19(32)11-31-22-14(4-3-5-25-22)20(27-31)21-26-12-34-28-21/h3-5,8-9,12-13,21,28H,6-7,10-11H2,1-2H3/t13-,21?/m0/s1
InChIKeyXWCDGFYOVVTRCZ-JRTLGTJJSA-N
XLogP2.53
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

Ccx-354
CID 135565361
1-[(3R)-3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471907
US11214563, Example 18
CID 155387040
2-(3-Aminopyrazolo[5,4-b]pyridin-1-yl)-1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]ethanol
CID 68556936
US11214563, Example 8
CID 155387016
US11780845, Example 614
CID 155310722
6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414591
US20240209001, Example 2a
CID 165125580
US20250388602, Example 29
CID 169106127
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
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)-2-(S)-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridine-1-ylethanone
CID 11984566
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone
CID 16005360

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 118057201) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C4N=CON4)c4cccnc43)[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-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is XWCDGFYOVVTRCZ-JRTLGTJJSA-N. The full InChI is InChI=1S/C22H23ClFN7O3/c1-13-10-29(17-9-18(33-2)15(23)8-16(17)24)6-7-30(13)19(32)11-31-22-14(4-3-5-25-22)20(27-31)21-26-12-34-28-21/h3-5,8-9,12-13,21,28H,6-7,10-11H2,1-2H3/t13-,21?/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 487.92 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-(2,3-dihydro-1,2,4-oxadiazol-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 118057201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).