6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid

C22H19ClN4O4 — CID 174167403

IUPAC6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cn[nH]c3)c(C)c(=O)c2c1
InChIInChI=1S/C22H19ClN4O4/c1-10-6-14(12(3)26-16-4-5-17(23)27-18(16)22(29)30)21-15(7-10)19(28)11(2)20(31-21)13-8-24-25-9-13/h4-9,12,26H,1-3H3,(H,24,25)(H,29,30)
InChIKeyVODDOVRXPSVIII-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.72
Rot. Bonds5

About 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 174167403) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID174167403
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cn[nH]c3)c(C)c(=O)c2c1
InChIInChI=1S/C22H19ClN4O4/c1-10-6-14(12(3)26-16-4-5-17(23)27-18(16)22(29)30)21-15(7-10)19(28)11(2)20(31-21)13-8-24-25-9-13/h4-9,12,26H,1-3H3,(H,24,25)(H,29,30)
InChIKeyVODDOVRXPSVIII-UHFFFAOYSA-N
XLogP4.72
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169269345
6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167418
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422378
6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422404
methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate
CID 175552309
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864704
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 174167403) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cn[nH]c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is VODDOVRXPSVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-10-6-14(12(3)26-16-4-5-17(23)27-18(16)22(29)30)21-15(7-10)19(28)11(2)20(31-21)13-8-24-25-9-13/h4-9,12,26H,1-3H3,(H,24,25)(H,29,30).
What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 438.87 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 174167403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).