1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one

C24H21F2N5O4 — CID 122620620

IUPAC1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCOCC4)nc3)cc2n1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C24H21F2N5O4/c1-29-21(32)17-7-6-15(16-13-27-24(28-14-16)30-8-10-34-11-9-30)12-19(17)31(29)22(33)18-4-2-3-5-20(18)35-23(25)26/h2-7,12-14,23H,8-11H2,1H3
InChIKeyCEDLBLVPKFXKMB-UHFFFAOYSA-N
MW481.46 g/mol
LogP2.92
Rot. Bonds5

About 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one

1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one (PubChem CID 122620620) has the molecular formula C24H21F2N5O4 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
PubChem CID122620620
Molecular FormulaC24H21F2N5O4
Molecular Weight481.46 g/mol
Exact Mass481.16
IUPAC Name1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCOCC4)nc3)cc2n1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C24H21F2N5O4/c1-29-21(32)17-7-6-15(16-13-27-24(28-14-16)30-8-10-34-11-9-30)12-19(17)31(29)22(33)18-4-2-3-5-20(18)35-23(25)26/h2-7,12-14,23H,8-11H2,1H3
InChIKeyCEDLBLVPKFXKMB-UHFFFAOYSA-N
XLogP2.92
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522589
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-morpholin-4-ylethylamino)-4-phenoxypyrimidine-5-carboxamide
CID 44454729
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one
CID 162672319
N-(2-methoxyethyl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522590
[(R)-3-(4-methoxy-3-pyrimidin-2-yl-benzyl)-morpholin-4-yl]-(2-[1,2,3]triazol-2-yl-phenyl)-methanone
CID 71565871
[1-[5-(2-Fluoro-6-methoxy-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659798
[1-[5-(2-Fluoro-4-methoxy-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659807
[1-[5-(2-Fluoro-5-methoxy-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659968
1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118660034
[1-[5-(2-Fluoro-phenoxy)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118660251
[1-[5-(2-Fluoro-5-(trifluoromethyloxy)-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 138403742
[1-[5-(3-Methoxyphenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one?
The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one (CID 122620620) is 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one?
The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCOCC4)nc3)cc2n1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one?
The InChIKey is CEDLBLVPKFXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4/c1-29-21(32)17-7-6-15(16-13-27-24(28-14-16)30-8-10-34-11-9-30)12-19(17)31(29)22(33)18-4-2-3-5-20(18)35-23(25)26/h2-7,12-14,23H,8-11H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one?
1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one has a molecular weight of 481.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)benzoyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one is sourced from PubChem (CID 122620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).