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

C23H22ClF2N7O2 — CID 135882280

IUPAC1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1
InChIInChI=1S/C23H22ClF2N7O2/c24-16-12-17(26)18(13-19(16)35-11-3-25)31-7-9-32(10-8-31)20(34)14-33-23-15(2-1-4-29-23)21(30-33)22-27-5-6-28-22/h1-2,4-6,12-13H,3,7-11,14H2,(H,27,28)
InChIKeyZXVBSMMOEYAJLQ-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.31
Rot. Bonds7

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

1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 135882280) has the molecular formula C23H22ClF2N7O2 and a molecular weight of 501.93 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-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-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID135882280
Molecular FormulaC23H22ClF2N7O2
Molecular Weight501.93 g/mol
Exact Mass501.15
IUPAC Name1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1
InChIInChI=1S/C23H22ClF2N7O2/c24-16-12-17(26)18(13-19(16)35-11-3-25)31-7-9-32(10-8-31)20(34)14-33-23-15(2-1-4-29-23)21(30-33)22-27-5-6-28-22/h1-2,4-6,12-13H,3,7-11,14H2,(H,27,28)
InChIKeyZXVBSMMOEYAJLQ-UHFFFAOYSA-N
XLogP3.31
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-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-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 135882280) is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-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-(2-fluoroethoxy)phenyl]piperazin-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-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is O=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is ZXVBSMMOEYAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N7O2/c24-16-12-17(26)18(13-19(16)35-11-3-25)31-7-9-32(10-8-31)20(34)14-33-23-15(2-1-4-29-23)21(30-33)22-27-5-6-28-22/h1-2,4-6,12-13H,3,7-11,14H2,(H,27,28).
What are the key properties of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 501.93 g/mol, XLogP of 3.31, 7 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-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).