3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

C26H23ClF3N3 — CID 11363388

IUPAC3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)nc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C26H23ClF3N3/c1-26(2,30)24(19-9-21(28)11-22(29)10-19)20-14-33(15-20)25(18-6-7-23(27)32-13-18)17-5-3-4-16(8-17)12-31/h3-11,13,20,24-25H,14-15H2,1-2H3
InChIKeyOLBHHMPXXWOJMC-UHFFFAOYSA-N
MW469.94 g/mol
LogP6.44
Rot. Bonds6

About 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 11363388) has the molecular formula C26H23ClF3N3 and a molecular weight of 469.94 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
PubChem CID11363388
Molecular FormulaC26H23ClF3N3
Molecular Weight469.94 g/mol
Exact Mass469.15
IUPAC Name3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)nc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C26H23ClF3N3/c1-26(2,30)24(19-9-21(28)11-22(29)10-19)20-14-33(15-20)25(18-6-7-23(27)32-13-18)17-5-3-4-16(8-17)12-31/h3-11,13,20,24-25H,14-15H2,1-2H3
InChIKeyOLBHHMPXXWOJMC-UHFFFAOYSA-N
XLogP6.44
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 11363388) is 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is CC(C)(F)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)nc2)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is OLBHHMPXXWOJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3/c1-26(2,30)24(19-9-21(28)11-22(29)10-19)20-14-33(15-20)25(18-6-7-23(27)32-13-18)17-5-3-4-16(8-17)12-31/h3-11,13,20,24-25H,14-15H2,1-2H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 469.94 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11363388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).