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2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H24FN3O4 — CID 156876610

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC(F)(c4cccnc4)C3)cc(=O)c2c1
InChIInChI=1S/C27H24FN3O4/c1-16-10-20(17(2)30-22-8-4-3-7-19(22)26(33)34)25-21(11-16)23(32)12-24(35-25)31-14-27(28,15-31)18-6-5-9-29-13-18/h3-13,17,30H,14-15H2,1-2H3,(H,33,34)
InChIKeyMHRIJYROHTXDFA-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.05
Rot. Bonds6

About 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876610) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876610
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC(F)(c4cccnc4)C3)cc(=O)c2c1
InChIInChI=1S/C27H24FN3O4/c1-16-10-20(17(2)30-22-8-4-3-7-19(22)26(33)34)25-21(11-16)23(32)12-24(35-25)31-14-27(28,15-31)18-6-5-9-29-13-18/h3-13,17,30H,14-15H2,1-2H3,(H,33,34)
InChIKeyMHRIJYROHTXDFA-UHFFFAOYSA-N
XLogP5.05
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876610) is 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC(F)(c4cccnc4)C3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is MHRIJYROHTXDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-16-10-20(17(2)30-22-8-4-3-7-19(22)26(33)34)25-21(11-16)23(32)12-24(35-25)31-14-27(28,15-31)18-6-5-9-29-13-18/h3-13,17,30H,14-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 473.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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