2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone

C27H25Cl2FN6O2 — CID 68652857

IUPAC2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C27H25Cl2FN6O2/c1-17-15-34(22-14-23(38-2)18(28)13-19(22)30)11-12-35(17)24(37)16-36-27(21-8-4-6-10-32-21)25(29)26(33-36)20-7-3-5-9-31-20/h3-10,13-14,17H,11-12,15-16H2,1-2H3
InChIKeyPIVJFMJAAPQXJP-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone

2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 68652857) has the molecular formula C27H25Cl2FN6O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID68652857
Molecular FormulaC27H25Cl2FN6O2
Molecular Weight555.44 g/mol
Exact Mass554.14
IUPAC Name2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C27H25Cl2FN6O2/c1-17-15-34(22-14-23(38-2)18(28)13-19(22)30)11-12-35(17)24(37)16-36-27(21-8-4-6-10-32-21)25(29)26(33-36)20-7-3-5-9-31-20/h3-10,13-14,17H,11-12,15-16H2,1-2H3
InChIKeyPIVJFMJAAPQXJP-UHFFFAOYSA-N
XLogP5.20
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone (CID 68652857) is 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is PIVJFMJAAPQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O2/c1-17-15-34(22-14-23(38-2)18(28)13-19(22)30)11-12-35(17)24(37)16-36-27(21-8-4-6-10-32-21)25(29)26(33-36)20-7-3-5-9-31-20/h3-10,13-14,17H,11-12,15-16H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 555.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 68652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).