6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C22H25F3N8O — CID 146571961

IUPAC6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCNCc1nc(N(C)C)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIInChI=1S/C22H25F3N8O/c1-13(9-22(23,24)25)33-12-27-30-20(33)16-6-5-7-18(28-16)32-11-15-14(21(32)34)8-19(31(3)4)29-17(15)10-26-2/h5-8,12-13,26H,9-11H2,1-4H3/t13-/m0/s1
InChIKeyJSGWCFAONNYVCS-ZDUSSCGKSA-N
MW474.49 g/mol
LogP3.19
Rot. Bonds7

About 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 146571961) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID146571961
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCNCc1nc(N(C)C)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIInChI=1S/C22H25F3N8O/c1-13(9-22(23,24)25)33-12-27-30-20(33)16-6-5-7-18(28-16)32-11-15-14(21(32)34)8-19(31(3)4)29-17(15)10-26-2/h5-8,12-13,26H,9-11H2,1-4H3/t13-/m0/s1
InChIKeyJSGWCFAONNYVCS-ZDUSSCGKSA-N
XLogP3.19
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 146571961) is 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CNCc1nc(N(C)C)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O.
What is the InChIKey of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is JSGWCFAONNYVCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-13(9-22(23,24)25)33-12-27-30-20(33)16-6-5-7-18(28-16)32-11-15-14(21(32)34)8-19(31(3)4)29-17(15)10-26-2/h5-8,12-13,26H,9-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 474.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 146571961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).