3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one

C24H23F3N4O2 — CID 169269993

IUPAC3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)nc2C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H23F3N4O2/c1-12-8-17(14(3)29-19-6-7-20(24(25,26)27)30-15(19)4)23-18(9-12)21(32)13(2)22(33-23)16-10-28-31(5)11-16/h6-11,14,29H,1-5H3
InChIKeyOQGXWCOSBXLCGH-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.71
Rot. Bonds4

About 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one

3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one (PubChem CID 169269993) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
PubChem CID169269993
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)nc2C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H23F3N4O2/c1-12-8-17(14(3)29-19-6-7-20(24(25,26)27)30-15(19)4)23-18(9-12)21(32)13(2)22(33-23)16-10-28-31(5)11-16/h6-11,14,29H,1-5H3
InChIKeyOQGXWCOSBXLCGH-UHFFFAOYSA-N
XLogP5.71
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
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
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
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
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 171611228
6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269472
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)chromen-4-one
CID 169270082

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one (CID 169269993) is 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one is Cc1cc(C(C)Nc2ccc(C(F)(F)F)nc2C)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The InChIKey is OQGXWCOSBXLCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-12-8-17(14(3)29-19-6-7-20(24(25,26)27)30-15(19)4)23-18(9-12)21(32)13(2)22(33-23)16-10-28-31(5)11-16/h6-11,14,29H,1-5H3.
What are the key properties of 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one has a molecular weight of 456.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one is sourced from PubChem (CID 169269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).