(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol

C₂₇H₂₇FN₂O₃ — CID 155556316

About (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol (PubChem CID 155556316) has the molecular formula C₂₇H₂₇FN₂O₃ and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol
• PubChem CID: 155556316
• Molecular Formula: C₂₇H₂₇FN₂O₃
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.20
• IUPAC Name: (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol
• SMILES: CC1=C(c2cccnc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C27H27FN2O3/c1-18-24-13-22(31)6-9-25(24)33-27(26(18)21-3-2-10-29-15-21)20-4-7-23(8-5-20)32-12-11-30-16-19(14-28)17-30/h2-10,13,15,19,27,31H,11-12,14,16-17H2,1H3/t27-/m0/s1
• InChIKey: AXAYUDSEZWBHKO-MHZLTWQESA-N
• XLogP: 5.13
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol?

The IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol (CID 155556316) is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol.

What is the SMILES notation for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol?

The canonical SMILES for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol is CC1=C(c2cccnc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol?

The InChIKey is AXAYUDSEZWBHKO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-18-24-13-22(31)6-9-25(24)33-27(26(18)21-3-2-10-29-15-21)20-4-7-23(8-5-20)32-12-11-30-16-19(14-28)17-30/h2-10,13,15,19,27,31H,11-12,14,16-17H2,1H3/t27-/m0/s1.

What are the key properties of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol?

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol has a molecular weight of 446.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol is sourced from PubChem (CID 155556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155556316 — identifiers, structure, computed properties (public domain)

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