2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one

C26H26F2N8O — CID 167495384

About 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 167495384) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 167495384
• Molecular Formula: C26H26F2N8O
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CNCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3c(F)cccc3F)n1)C2=O
• InChI: InChI=1S/C26H26F2N8O/c1-15(2)34(4)23-11-16-17(21(32-23)12-29-3)13-35(26(16)37)22-10-6-9-20(31-22)25-33-30-14-36(25)24-18(27)7-5-8-19(24)28/h5-11,14-15,29H,12-13H2,1-4H3
• InChIKey: CYAYIZDHDQRMSB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 167495384) is 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one is CNCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3c(F)cccc3F)n1)C2=O.

What is the InChIKey of 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is CYAYIZDHDQRMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-15(2)34(4)23-11-16-17(21(32-23)12-29-3)13-35(26(16)37)22-10-6-9-20(31-22)25-33-30-14-36(25)24-18(27)7-5-8-19(24)28/h5-11,14-15,29H,12-13H2,1-4H3.

What are the key properties of 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?

2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 504.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 167495384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).