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

C23H27F3N8O — CID 146611331

IUPAC6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CNC)C2=O)n1
InChIInChI=1S/C23H27F3N8O/c1-5-14(10-23(24,25)26)34-13-28-31-21(34)17-7-6-8-19(29-17)33-12-16-15(22(33)35)9-20(32(3)4)30-18(16)11-27-2/h6-9,13-14,27H,5,10-12H2,1-4H3/t14-/m0/s1
InChIKeyBZAOWOUBHYIJGG-AWEZNQCLSA-N
MW488.52 g/mol
LogP3.58
Rot. Bonds8

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

6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 146611331) has the molecular formula C23H27F3N8O and a molecular weight of 488.52 g/mol. Its IUPAC name is 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-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-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID146611331
Molecular FormulaC23H27F3N8O
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CNC)C2=O)n1
InChIInChI=1S/C23H27F3N8O/c1-5-14(10-23(24,25)26)34-13-28-31-21(34)17-7-6-8-19(29-17)33-12-16-15(22(33)35)9-20(32(3)4)30-18(16)11-27-2/h6-9,13-14,27H,5,10-12H2,1-4H3/t14-/m0/s1
InChIKeyBZAOWOUBHYIJGG-AWEZNQCLSA-N
XLogP3.58
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-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-[(3S)-1,1,1-trifluoropentan-3-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-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 146611331) is 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-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-[(3S)-1,1,1-trifluoropentan-3-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-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CNC)C2=O)n1.
What is the InChIKey of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is BZAOWOUBHYIJGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F3N8O/c1-5-14(10-23(24,25)26)34-13-28-31-21(34)17-7-6-8-19(29-17)33-12-16-15(22(33)35)9-20(32(3)4)30-18(16)11-27-2/h6-9,13-14,27H,5,10-12H2,1-4H3/t14-/m0/s1.
What are the key properties of 6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
6-(dimethylamino)-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 488.52 g/mol, XLogP of 3.58, 8 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-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 146611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).