2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile

C29H24ClFN4O3 — CID 163513382

About 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile (PubChem CID 163513382) has the molecular formula C29H24ClFN4O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 163513382
• Molecular Formula: C29H24ClFN4O3
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile
• SMILES: Cc1cc(F)ccc1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3cc(C#N)ccn3)C2)c(Cl)c1
• InChI: InChI=1S/C29H24ClFN4O3/c1-17-10-20(31)4-6-22(17)27-23(28(38-34-27)19-2-3-19)14-37-21-5-7-24(25(30)12-21)29(36)15-35(16-29)26-11-18(13-32)8-9-33-26/h4-12,19,36H,2-3,14-16H2,1H3
• InChIKey: DEPXVKXLWOOOBT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 95.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile (CID 163513382) is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile is Cc1cc(F)ccc1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3cc(C#N)ccn3)C2)c(Cl)c1.

What is the InChIKey of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile?

The InChIKey is DEPXVKXLWOOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O3/c1-17-10-20(31)4-6-22(17)27-23(28(38-34-27)19-2-3-19)14-37-21-5-7-24(25(30)12-21)29(36)15-35(16-29)26-11-18(13-32)8-9-33-26/h4-12,19,36H,2-3,14-16H2,1H3.

What are the key properties of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile?

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 530.99 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 163513382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).