4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile

C22H19FN4O2 — CID 139208438

IUPAC4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccncc3)c2F)cc1
InChIInChI=1S/C22H19FN4O2/c23-21-18(2-1-3-19(21)28-14-16-8-10-25-11-9-16)22-20(13-26-27-22)29-17-6-4-15(12-24)5-7-17/h1-11,20,22,26-27H,13-14H2
InChIKeyPHFNIQGKYHDDLO-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208438) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208438
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccncc3)c2F)cc1
InChIInChI=1S/C22H19FN4O2/c23-21-18(2-1-3-19(21)28-14-16-8-10-25-11-9-16)22-20(13-26-27-22)29-17-6-4-15(12-24)5-7-17/h1-11,20,22,26-27H,13-14H2
InChIKeyPHFNIQGKYHDDLO-UHFFFAOYSA-N
XLogP3.27
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208438) is 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CNNC2c2cccc(OCc3ccncc3)c2F)cc1.
What is the InChIKey of 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is PHFNIQGKYHDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-21-18(2-1-3-19(21)28-14-16-8-10-25-11-9-16)22-20(13-26-27-22)29-17-6-4-15(12-24)5-7-17/h1-11,20,22,26-27H,13-14H2.
What are the key properties of 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 390.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-fluoro-3-(pyridin-4-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).