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

C23H25F3N6O2 — CID 166634204

IUPAC6-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
SMILESCC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(OC)cc3C2=O)n1
InChIInChI=1S/C23H25F3N6O2/c1-4-15(10-23(24,25)26)32-13-28-30-21(32)19-6-5-7-20(29-19)31-12-18-14(11-27-2)8-16(34-3)9-17(18)22(31)33/h5-9,13,15,27H,4,10-12H2,1-3H3/t15-/m0/s1
InChIKeyJSGLVFKXVZJWDM-HNNXBMFYSA-N
MW474.49 g/mol
LogP4.13
Rot. Bonds8

About 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

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 (PubChem CID 166634204) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID166634204
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name6-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
SMILESCC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(OC)cc3C2=O)n1
InChIInChI=1S/C23H25F3N6O2/c1-4-15(10-23(24,25)26)32-13-28-30-21(32)19-6-5-7-20(29-19)31-12-18-14(11-27-2)8-16(34-3)9-17(18)22(31)33/h5-9,13,15,27H,4,10-12H2,1-3H3/t15-/m0/s1
InChIKeyJSGLVFKXVZJWDM-HNNXBMFYSA-N
XLogP4.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(OC)cc3C2=O)n1.
What is the InChIKey of 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?
The InChIKey is JSGLVFKXVZJWDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-4-15(10-23(24,25)26)32-13-28-30-21(32)19-6-5-7-20(29-19)31-12-18-14(11-27-2)8-16(34-3)9-17(18)22(31)33/h5-9,13,15,27H,4,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.49 g/mol, XLogP of 4.13, 8 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-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 166634204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).