6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine

C45H38BrF2N9O2 — CID 161218637

About 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine

6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine (PubChem CID 161218637) has the molecular formula C45H38BrF2N9O2 and a molecular weight of 854.76 g/mol. Its IUPAC name is 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine.

Molecular Properties

• Compound Name: 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine
• PubChem CID: 161218637
• Molecular Formula: C45H38BrF2N9O2
• Molecular Weight: 854.76 g/mol
• Exact Mass: 853.23
• IUPAC Name: 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine
• SMILES: Cn1cc2cc(Nc3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.Cn1cc2ccc(N)cc2c1.O=C1c2cccnc2CN1Cc1ccc(Br)cc1F
• InChI: InChI=1S/C22H18FN5O.C14H10BrFN2O.C9H10N2/c1-27-11-15-9-16(6-7-20(15)26-27)25-17-5-4-14(19(23)10-17)12-28-13-21-18(22(28)29)3-2-8-24-21;15-10-4-3-9(12(16)6-10)7-18-8-13-11(14(18)19)2-1-5-17-13;1-11-5-7-2-3-9(10)4-8(7)6-11/h2-11,25H,12-13H2,1H3;1-6H,7-8H2;2-6H,10H2,1H3
• InChIKey: UXFCHSROBVBLNH-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.76
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine?

The IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine (CID 161218637) is 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine.

What is the SMILES notation for 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine?

The canonical SMILES for 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine is Cn1cc2cc(Nc3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.Cn1cc2ccc(N)cc2c1.O=C1c2cccnc2CN1Cc1ccc(Br)cc1F.

What is the InChIKey of 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine?

The InChIKey is UXFCHSROBVBLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O.C14H10BrFN2O.C9H10N2/c1-27-11-15-9-16(6-7-20(15)26-27)25-17-5-4-14(19(23)10-17)12-28-13-21-18(22(28)29)3-2-8-24-21;15-10-4-3-9(12(16)6-10)7-18-8-13-11(14(18)19)2-1-5-17-13;1-11-5-7-2-3-9(10)4-8(7)6-11/h2-11,25H,12-13H2,1H3;1-6H,7-8H2;2-6H,10H2,1H3.

What are the key properties of 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine?

6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine has a molecular weight of 854.76 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine is sourced from PubChem (CID 161218637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).