3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol

C28H29FN2O4 — CID 145193142

About 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol

3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol (PubChem CID 145193142) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol
• PubChem CID: 145193142
• Molecular Formula: C28H29FN2O4
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol
• SMILES: COc1cnc2c(c1)C(C)=C(c1cccc(O)c1)C(c1ccc(OCCN3CC(CF)C3)cc1)O2
• InChI: InChI=1S/C28H29FN2O4/c1-18-25-13-24(33-2)15-30-28(25)35-27(26(18)21-4-3-5-22(32)12-21)20-6-8-23(9-7-20)34-11-10-31-16-19(14-29)17-31/h3-9,12-13,15,19,27,32H,10-11,14,16-17H2,1-2H3
• InChIKey: RBGVEDQDCBOZFY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol?

The IUPAC name of 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol (CID 145193142) is 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol.

What is the SMILES notation for 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol?

The canonical SMILES for 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol is COc1cnc2c(c1)C(C)=C(c1cccc(O)c1)C(c1ccc(OCCN3CC(CF)C3)cc1)O2.

What is the InChIKey of 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol?

The InChIKey is RBGVEDQDCBOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-18-25-13-24(33-2)15-30-28(25)35-27(26(18)21-4-3-5-22(32)12-21)20-6-8-23(9-7-20)34-11-10-31-16-19(14-29)17-31/h3-9,12-13,15,19,27,32H,10-11,14,16-17H2,1-2H3.

What are the key properties of 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol?

3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol has a molecular weight of 476.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol is sourced from PubChem (CID 145193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).