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

C25H19ClF2N2O4 — CID 166111360

IUPAC6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19ClF2N2O4/c1-11-8-15(13(3)29-19-6-7-20(26)30-21(19)25(32)33)24-16(9-11)22(31)12(2)23(34-24)14-4-5-17(27)18(28)10-14/h4-10,13,29H,1-3H3,(H,32,33)
InChIKeyFKNLWKYWZFPAME-UHFFFAOYSA-N
MW484.89 g/mol
LogP6.27
Rot. Bonds5

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

6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 166111360) has the molecular formula C25H19ClF2N2O4 and a molecular weight of 484.89 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID166111360
Molecular FormulaC25H19ClF2N2O4
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Name6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19ClF2N2O4/c1-11-8-15(13(3)29-19-6-7-20(26)30-21(19)25(32)33)24-16(9-11)22(31)12(2)23(34-24)14-4-5-17(27)18(28)10-14/h4-10,13,29H,1-3H3,(H,32,33)
InChIKeyFKNLWKYWZFPAME-UHFFFAOYSA-N
XLogP6.27
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 166111360) is 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is FKNLWKYWZFPAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O4/c1-11-8-15(13(3)29-19-6-7-20(26)30-21(19)25(32)33)24-16(9-11)22(31)12(2)23(34-24)14-4-5-17(27)18(28)10-14/h4-10,13,29H,1-3H3,(H,32,33).
What are the key properties of 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 484.89 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).