2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

C24H28F3N7O2 — CID 162589372

About 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 162589372) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 162589372
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1NCN(C)C
• InChI: InChI=1S/C24H28F3N7O2/c1-14-7-17(15-8-18(29-13-32(4)5)21(36-6)28-9-15)31-20-19(14)22(35)34(23(20,2)3)16-10-30-33(11-16)12-24(25,26)27/h7-11,29H,12-13H2,1-6H3
• InChIKey: WROVPKOCKRYVJO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (CID 162589372) is 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is COc1ncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1NCN(C)C.

What is the InChIKey of 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is WROVPKOCKRYVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-14-7-17(15-8-18(29-13-32(4)5)21(36-6)28-9-15)31-20-19(14)22(35)34(23(20,2)3)16-10-30-33(11-16)12-24(25,26)27/h7-11,29H,12-13H2,1-6H3.

What are the key properties of 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 503.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 162589372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).