6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid

C29H20F2N4O4 — CID 166111612

IUPAC6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(-c4ccc(C#N)cc4)c3)cc(=O)c2c1
InChIInChI=1S/C29H20F2N4O4/c1-15-9-20(16(2)34-23-8-7-22(30)27(31)26(23)29(37)38)28-21(10-15)24(36)11-25(39-28)18-13-33-35(14-18)19-5-3-17(12-32)4-6-19/h3-11,13-14,16,34H,1-2H3,(H,37,38)
InChIKeyUVRCEUFIGWFEDF-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.98
Rot. Bonds6

About 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid

6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid (PubChem CID 166111612) has the molecular formula C29H20F2N4O4 and a molecular weight of 526.50 g/mol. Its IUPAC name is 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
PubChem CID166111612
Molecular FormulaC29H20F2N4O4
Molecular Weight526.50 g/mol
Exact Mass526.15
IUPAC Name6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(-c4ccc(C#N)cc4)c3)cc(=O)c2c1
InChIInChI=1S/C29H20F2N4O4/c1-15-9-20(16(2)34-23-8-7-22(30)27(31)26(23)29(37)38)28-21(10-15)24(36)11-25(39-28)18-13-33-35(14-18)19-5-3-17(12-32)4-6-19/h3-11,13-14,16,34H,1-2H3,(H,37,38)
InChIKeyUVRCEUFIGWFEDF-UHFFFAOYSA-N
XLogP5.98
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111541
2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 166111646
2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166589489
2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111596
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
CID 156876350
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid (CID 166111612) is 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid is Cc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(-c4ccc(C#N)cc4)c3)cc(=O)c2c1.
What is the InChIKey of 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The InChIKey is UVRCEUFIGWFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O4/c1-15-9-20(16(2)34-23-8-7-22(30)27(31)26(23)29(37)38)28-21(10-15)24(36)11-25(39-28)18-13-33-35(14-18)19-5-3-17(12-32)4-6-19/h3-11,13-14,16,34H,1-2H3,(H,37,38).
What are the key properties of 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid has a molecular weight of 526.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 166111612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).