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

C23H21FN4O4 — CID 174202968

IUPAC3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(F)nc2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C23H21FN4O4/c1-11-7-15(13(3)26-17-5-6-18(24)27-19(17)23(30)31)22-16(8-11)20(29)12(2)21(32-22)14-9-25-28(4)10-14/h5-10,13,26H,1-4H3,(H,30,31)
InChIKeyWZZIEWOOLWAEMI-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.22
Rot. Bonds5

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

3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid (PubChem CID 174202968) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
PubChem CID174202968
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(F)nc2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C23H21FN4O4/c1-11-7-15(13(3)26-17-5-6-18(24)27-19(17)23(30)31)22-16(8-11)20(29)12(2)21(32-22)14-9-25-28(4)10-14/h5-10,13,26H,1-4H3,(H,30,31)
InChIKeyWZZIEWOOLWAEMI-UHFFFAOYSA-N
XLogP4.22
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.22
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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Related Compounds

3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
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
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
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-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide
CID 174201928
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid (CID 174202968) is 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(F)nc2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid?
The InChIKey is WZZIEWOOLWAEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-11-7-15(13(3)26-17-5-6-18(24)27-19(17)23(30)31)22-16(8-11)20(29)12(2)21(32-22)14-9-25-28(4)10-14/h5-10,13,26H,1-4H3,(H,30,31).
What are the key properties of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid?
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid has a molecular weight of 436.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 174202968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).