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

C27H27FN2O3 — CID 155556316

IUPAC(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol
SMILESCC1=C(c2cccnc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=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
InChIKeyAXAYUDSEZWBHKO-MHZLTWQESA-N
MW446.52 g/mol
LogP5.13
Rot. Bonds7

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 CID155556316
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol
SMILESCC1=C(c2cccnc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=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
InChIKeyAXAYUDSEZWBHKO-MHZLTWQESA-N
XLogP5.13
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).