2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile

C22H20FN3O — CID 91055555

IUPAC2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile
SMILESCc1nc2ccccc2c(N2CCCC2)c1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H20FN3O/c1-15-19(14-27-17-9-8-16(13-24)20(23)12-17)22(26-10-4-5-11-26)18-6-2-3-7-21(18)25-15/h2-3,6-9,12H,4-5,10-11,14H2,1H3
InChIKeyPXHXTCZSRDLSDP-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.73
Rot. Bonds4

About 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile

2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile (PubChem CID 91055555) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile
PubChem CID91055555
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile
SMILESCc1nc2ccccc2c(N2CCCC2)c1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H20FN3O/c1-15-19(14-27-17-9-8-16(13-24)20(23)12-17)22(26-10-4-5-11-26)18-6-2-3-7-21(18)25-15/h2-3,6-9,12H,4-5,10-11,14H2,1H3
InChIKeyPXHXTCZSRDLSDP-UHFFFAOYSA-N
XLogP4.73
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile (CID 91055555) is 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile is Cc1nc2ccccc2c(N2CCCC2)c1COc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile?
The InChIKey is PXHXTCZSRDLSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-15-19(14-27-17-9-8-16(13-24)20(23)12-17)22(26-10-4-5-11-26)18-6-2-3-7-21(18)25-15/h2-3,6-9,12H,4-5,10-11,14H2,1H3.
What are the key properties of 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile?
2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 91055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).