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

C23H24ClF2N7O2 — CID 89069326

IUPAC1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(C2=NCCN2)c2cccnc21)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1
InChIInChI=1S/C23H24ClF2N7O2/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/h1-2,4,12-13H,3,5-11,14H2,(H,27,28)
InChIKeyMADBEGVTPJCVSC-UHFFFAOYSA-N
MW503.94 g/mol
LogP2.27
Rot. Bonds7

About 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 89069326) has the molecular formula C23H24ClF2N7O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID89069326
Molecular FormulaC23H24ClF2N7O2
Molecular Weight503.94 g/mol
Exact Mass503.16
IUPAC Name1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(C2=NCCN2)c2cccnc21)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1
InChIInChI=1S/C23H24ClF2N7O2/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/h1-2,4,12-13H,3,5-11,14H2,(H,27,28)
InChIKeyMADBEGVTPJCVSC-UHFFFAOYSA-N
XLogP2.27
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-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-(4,5-dihydro-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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 89069326) is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-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-(4,5-dihydro-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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is O=C(Cn1nc(C2=NCCN2)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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is MADBEGVTPJCVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7O2/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/h1-2,4,12-13H,3,5-11,14H2,(H,27,28).
What are the key properties of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(4,5-dihydro-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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 503.94 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 89069326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).