1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone

C27H27FN2O2 — CID 144850413

About 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone

1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone (PubChem CID 144850413) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone
• PubChem CID: 144850413
• Molecular Formula: C27H27FN2O2
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.21
• IUPAC Name: 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone
• SMILES: CC(=O)c1cc(C2CC2)c(OCC2CN([C@H](c3ccccc3)c3cccnc3)C2)cc1F
• InChI: InChI=1S/C27H27FN2O2/c1-18(31)23-12-24(20-9-10-20)26(13-25(23)28)32-17-19-15-30(16-19)27(21-6-3-2-4-7-21)22-8-5-11-29-14-22/h2-8,11-14,19-20,27H,9-10,15-17H2,1H3/t27-/m1/s1
• InChIKey: SRDLYZMKELCIQQ-HHHXNRCGSA-N
• XLogP: 5.40
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone?

The IUPAC name of 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone (CID 144850413) is 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone.

What is the SMILES notation for 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone?

The canonical SMILES for 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone is CC(=O)c1cc(C2CC2)c(OCC2CN([C@H](c3ccccc3)c3cccnc3)C2)cc1F.

What is the InChIKey of 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone?

The InChIKey is SRDLYZMKELCIQQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-18(31)23-12-24(20-9-10-20)26(13-25(23)28)32-17-19-15-30(16-19)27(21-6-3-2-4-7-21)22-8-5-11-29-14-22/h2-8,11-14,19-20,27H,9-10,15-17H2,1H3/t27-/m1/s1.

What are the key properties of 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone?

1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone has a molecular weight of 430.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 144850413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).