4-(aminomethyl)-6-(dimethylamino)-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

C21H23F3N8O — CID 146571971

IUPAC4-(aminomethyl)-6-(dimethylamino)-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
SMILESC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CN)C2=O)n1
InChIInChI=1S/C21H23F3N8O/c1-12(8-21(22,23)24)32-11-26-29-19(32)15-5-4-6-17(27-15)31-10-14-13(20(31)33)7-18(30(2)3)28-16(14)9-25/h4-7,11-12H,8-10,25H2,1-3H3/t12-/m0/s1
InChIKeyASIAAEILDDOWAO-LBPRGKRZSA-N
MW460.46 g/mol
LogP2.93
Rot. Bonds6

About 4-(aminomethyl)-6-(dimethylamino)-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

4-(aminomethyl)-6-(dimethylamino)-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 146571971) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(dimethylamino)-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 Name4-(aminomethyl)-6-(dimethylamino)-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 CID146571971
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Name4-(aminomethyl)-6-(dimethylamino)-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
SMILESC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CN)C2=O)n1
InChIInChI=1S/C21H23F3N8O/c1-12(8-21(22,23)24)32-11-26-29-19(32)15-5-4-6-17(27-15)31-10-14-13(20(31)33)7-18(30(2)3)28-16(14)9-25/h4-7,11-12H,8-10,25H2,1-3H3/t12-/m0/s1
InChIKeyASIAAEILDDOWAO-LBPRGKRZSA-N
XLogP2.93
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(aminomethyl)-6-(dimethylamino)-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 4-(aminomethyl)-6-(dimethylamino)-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 4-(aminomethyl)-6-(dimethylamino)-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 146571971) is 4-(aminomethyl)-6-(dimethylamino)-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 4-(aminomethyl)-6-(dimethylamino)-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 4-(aminomethyl)-6-(dimethylamino)-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 C[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(cc(N(C)C)nc3CN)C2=O)n1.
What is the InChIKey of 4-(aminomethyl)-6-(dimethylamino)-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 ASIAAEILDDOWAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F3N8O/c1-12(8-21(22,23)24)32-11-26-29-19(32)15-5-4-6-17(27-15)31-10-14-13(20(31)33)7-18(30(2)3)28-16(14)9-25/h4-7,11-12H,8-10,25H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-(aminomethyl)-6-(dimethylamino)-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?
4-(aminomethyl)-6-(dimethylamino)-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 460.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(dimethylamino)-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 146571971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).