3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H21FN2O4 — CID 166111081

IUPAC3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H21FN2O4/c1-13-10-18(15(3)28-20-8-5-9-27-21(20)25(30)31)24-19(11-13)22(29)14(2)23(32-24)16-6-4-7-17(26)12-16/h4-12,15,28H,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyYVBXFZSCVWCFAD-OAHLLOKOSA-N
MW432.45 g/mol
LogP5.48
Rot. Bonds5

About 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166111081) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID166111081
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H21FN2O4/c1-13-10-18(15(3)28-20-8-5-9-27-21(20)25(30)31)24-19(11-13)22(29)14(2)23(32-24)16-6-4-7-17(26)12-16/h4-12,15,28H,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyYVBXFZSCVWCFAD-OAHLLOKOSA-N
XLogP5.48
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166111081) is 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is YVBXFZSCVWCFAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-13-10-18(15(3)28-20-8-5-9-27-21(20)25(30)31)24-19(11-13)22(29)14(2)23(32-24)16-6-4-7-17(26)12-16/h4-12,15,28H,1-3H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).