2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C45H36ClF6N11O4 — CID 162019461

About 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 162019461) has the molecular formula C45H36ClF6N11O4 and a molecular weight of 944.30 g/mol. Its IUPAC name is 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 162019461
• Molecular Formula: C45H36ClF6N11O4
• Molecular Weight: 944.30 g/mol
• Exact Mass: 943.25
• IUPAC Name: 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1c(F)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.[C-]#[N+]c1nc(Cc2cc(Nc3cccc(F)c3OC)c3c(n2)CN(C)C3=O)ccc1C(F)F.[C-]#[N+]c1nc(N)ccc1C(F)F
• InChI: InChI=1S/C23H18F3N5O2.C15H13ClFN3O2.C7H5F2N3/c1-27-22-14(21(25)26)8-7-12(29-22)9-13-10-17(19-18(28-13)11-31(2)23(19)32)30-16-6-4-5-15(24)20(16)33-3;1-20-7-11-13(15(20)21)10(6-12(16)19-11)18-9-5-3-4-8(17)14(9)22-2;1-11-7-4(6(8)9)2-3-5(10)12-7/h4-8,10,21H,9,11H2,2-3H3,(H,28,30);3-6H,7H2,1-2H3,(H,18,19);2-3,6H,(H2,10,12)
• InChIKey: YUOBQICHPCCKLU-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.30
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 162019461) is 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1c(F)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.[C-]#[N+]c1nc(Cc2cc(Nc3cccc(F)c3OC)c3c(n2)CN(C)C3=O)ccc1C(F)F.[C-]#[N+]c1nc(N)ccc1C(F)F.

What is the InChIKey of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is YUOBQICHPCCKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2.C15H13ClFN3O2.C7H5F2N3/c1-27-22-14(21(25)26)8-7-12(29-22)9-13-10-17(19-18(28-13)11-31(2)23(19)32)30-16-6-4-5-15(24)20(16)33-3;1-20-7-11-13(15(20)21)10(6-12(16)19-11)18-9-5-3-4-8(17)14(9)22-2;1-11-7-4(6(8)9)2-3-5(10)12-7/h4-8,10,21H,9,11H2,2-3H3,(H,28,30);3-6H,7H2,1-2H3,(H,18,19);2-3,6H,(H2,10,12).

What are the key properties of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 944.30 g/mol, XLogP of 10.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-(difluoromethyl)-6-isocyanopyridin-2-amine;2-[[5-(difluoromethyl)-6-isocyano-2-pyridinyl]methyl]-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 162019461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).