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

C29H35FN2O2 — CID 144850412

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

1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen (PubChem CID 144850412) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 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;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
• PubChem CID: 144850412
• Molecular Formula: C29H35FN2O2
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.27
• IUPAC Name: 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
• SMILES: CC.CC(=O)c1cc(C2CC2)c(OCC2CN([C@H](c3ccccc3)c3cccnc3)C2)cc1F.[H][H]
• InChI: InChI=1S/C27H27FN2O2.C2H6.H2/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;1-2;/h2-8,11-14,19-20,27H,9-10,15-17H2,1H3;1-2H3;1H/t27-;;/m1../s1
• InChIKey: QHRCYYYEFJWAQZ-KFSCGDPASA-N
• XLogP: 6.67
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	6.67
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;ethane;molecular hydrogen?

The IUPAC name of 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen (CID 144850412) is 1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen.

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;ethane;molecular hydrogen?

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

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

The InChIKey is QHRCYYYEFJWAQZ-KFSCGDPASA-N. The full InChI is InChI=1S/C27H27FN2O2.C2H6.H2/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;1-2;/h2-8,11-14,19-20,27H,9-10,15-17H2,1H3;1-2H3;1H/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;ethane;molecular hydrogen?

1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen has a molecular weight of 462.61 g/mol, XLogP of 6.67, 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;ethane;molecular hydrogen is sourced from PubChem (CID 144850412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).