6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

C22H23F3N6O2 — CID 157038761

IUPAC6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIInChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyDVPICGLUATZNJY-ZDUSSCGKSA-N
MW460.46 g/mol
LogP3.74
Rot. Bonds7

About 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 157038761) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID157038761
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIInChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyDVPICGLUATZNJY-ZDUSSCGKSA-N
XLogP3.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
CID 131955125
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-3H-isoindol-1-one
CID 102593934
6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
CID 157038818
6-{[(2s)-4-Methylmorpholin-2-Yl]methoxy}-2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053598
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
4-methoxy-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145981571
4-methoxy-6-methyl-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145994100
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
CID 166630963
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
(5S)-5-imidazo[1,2-a]pyridin-2-yl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 57561223
N-cyclopropyl-4-[6-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 157038761) is 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O.
What is the InChIKey of 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is DVPICGLUATZNJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 460.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 157038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).