6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

C24H23ClN4O4 — CID 174167418

IUPAC6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnn(C)c3C)c(C)c(=O)c2c1
InChIInChI=1S/C24H23ClN4O4/c1-11-8-15(13(3)27-18-6-7-19(25)28-20(18)24(31)32)23-16(9-11)21(30)12(2)22(33-23)17-10-26-29(5)14(17)4/h6-10,13,27H,1-5H3,(H,31,32)
InChIKeySPEDJCKRNPANIM-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 174167418) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID174167418
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnn(C)c3C)c(C)c(=O)c2c1
InChIInChI=1S/C24H23ClN4O4/c1-11-8-15(13(3)27-18-6-7-19(25)28-20(18)24(31)32)23-16(9-11)21(30)12(2)22(33-23)17-10-26-29(5)14(17)4/h6-10,13,27H,1-5H3,(H,31,32)
InChIKeySPEDJCKRNPANIM-UHFFFAOYSA-N
XLogP5.04
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 174167418) is 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnn(C)c3C)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is SPEDJCKRNPANIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-11-8-15(13(3)27-18-6-7-19(25)28-20(18)24(31)32)23-16(9-11)21(30)12(2)22(33-23)17-10-26-29(5)14(17)4/h6-10,13,27H,1-5H3,(H,31,32).
What are the key properties of 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 466.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 174167418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).