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

C25H21FN2O4 — CID 166111016

IUPAC3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2cccnc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C25H21FN2O4/c1-13-11-17(15(3)28-20-9-6-10-27-21(20)25(30)31)24-18(12-13)22(29)14(2)23(32-24)16-7-4-5-8-19(16)26/h4-12,15,28H,1-3H3,(H,30,31)
InChIKeyKAXKCJKBFAUHQV-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.48
Rot. Bonds5

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

3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 166111016) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID166111016
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2cccnc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C25H21FN2O4/c1-13-11-17(15(3)28-20-9-6-10-27-21(20)25(30)31)24-18(12-13)22(29)14(2)23(32-24)16-7-4-5-8-19(16)26/h4-12,15,28H,1-3H3,(H,30,31)
InChIKeyKAXKCJKBFAUHQV-UHFFFAOYSA-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-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 166111016) is 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2cccnc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is KAXKCJKBFAUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-13-11-17(15(3)28-20-9-6-10-27-21(20)25(30)31)24-18(12-13)22(29)14(2)23(32-24)16-7-4-5-8-19(16)26/h4-12,15,28H,1-3H3,(H,30,31).
What are the key properties of 3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
3-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]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-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).