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

C23H23ClFN7O2 — CID 135882278

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H23ClFN7O2/c1-14-12-30(18-11-19(34-2)16(24)10-17(18)25)8-9-31(14)20(33)13-32-23-15(4-3-5-28-23)21(29-32)22-26-6-7-27-22/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27)
InChIKeyYEPUJBLTQQGHOY-UHFFFAOYSA-N
MW483.94 g/mol
LogP3.36
Rot. Bonds5

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

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 135882278) has the molecular formula C23H23ClFN7O2 and a molecular weight of 483.94 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID135882278
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H23ClFN7O2/c1-14-12-30(18-11-19(34-2)16(24)10-17(18)25)8-9-31(14)20(33)13-32-23-15(4-3-5-28-23)21(29-32)22-26-6-7-27-22/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27)
InChIKeyYEPUJBLTQQGHOY-UHFFFAOYSA-N
XLogP3.36
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 135882278) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is YEPUJBLTQQGHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-14-12-30(18-11-19(34-2)16(24)10-17(18)25)8-9-31(14)20(33)13-32-23-15(4-3-5-28-23)21(29-32)22-26-6-7-27-22/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 483.94 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).