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

C27H24FN3O4 — CID 156876610

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

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

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Related Compounds

2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-4-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)chromen-8-yl]ethylamino]benzoic acid
CID 156876646
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166147013
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876629
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519

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).