(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

C21H22FN5O — CID 41286075

IUPAC(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN5O/c1-4-23-20-19-17(27(26-20)21-24-12(2)9-13(3)25-21)10-15(11-18(19)28)14-5-7-16(22)8-6-14/h5-9,15H,4,10-11H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyWSLSHYYMGLPZDZ-OAHLLOKOSA-N
MW379.44 g/mol
LogP3.76
Rot. Bonds4

About (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 41286075) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID41286075
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN5O/c1-4-23-20-19-17(27(26-20)21-24-12(2)9-13(3)25-21)10-15(11-18(19)28)14-5-7-16(22)8-6-14/h5-9,15H,4,10-11H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyWSLSHYYMGLPZDZ-OAHLLOKOSA-N
XLogP3.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one with MolForge

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584391
1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17172504
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903741
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41387110
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584395
(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
CID 41286049
(6R)-6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41285980
3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903714
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
CID 17168557
1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
CID 17168566
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 4888861
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 41286075) is (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is WSLSHYYMGLPZDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-4-23-20-19-17(27(26-20)21-24-12(2)9-13(3)25-21)10-15(11-18(19)28)14-5-7-16(22)8-6-14/h5-9,15H,4,10-11H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 379.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 41286075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).