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

C24H21F2N3O4 — CID 174167357

IUPAC6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H21F2N3O4/c1-11-7-15(13(3)28-18-6-5-17(25)20(26)19(18)24(31)32)23-16(8-11)21(30)12(2)22(33-23)14-9-27-29(4)10-14/h5-10,13,28H,1-4H3,(H,31,32)
InChIKeyWVRYOWRRRNIJHS-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.96
Rot. Bonds5

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

6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid (PubChem CID 174167357) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
PubChem CID174167357
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H21F2N3O4/c1-11-7-15(13(3)28-18-6-5-17(25)20(26)19(18)24(31)32)23-16(8-11)21(30)12(2)22(33-23)14-9-27-29(4)10-14/h5-10,13,28H,1-4H3,(H,31,32)
InChIKeyWVRYOWRRRNIJHS-UHFFFAOYSA-N
XLogP4.96
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497
6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide
CID 174170772
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
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-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169269345
6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 166111612
N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 169270297
tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
CID 169268694

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid (CID 174167357) is 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid is Cc1cc(C(C)Nc2ccc(F)c(F)c2C(=O)O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
The InChIKey is WVRYOWRRRNIJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-11-7-15(13(3)28-18-6-5-17(25)20(26)19(18)24(31)32)23-16(8-11)21(30)12(2)22(33-23)14-9-27-29(4)10-14/h5-10,13,28H,1-4H3,(H,31,32).
What are the key properties of 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid?
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid has a molecular weight of 453.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 174167357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).