2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C120H125BrF10N24O10 — CID 161422583

About 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 161422583) has the molecular formula C120H125BrF10N24O10 and a molecular weight of 2333.36 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 161422583
• Molecular Formula: C120H125BrF10N24O10
• Molecular Weight: 2333.36 g/mol
• Exact Mass: 2330.90
• IUPAC Name: 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• SMILES: C[C@@H](Cc1cc(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O.C[C@@H](Cc1cc(F)ccc1Br)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccc(C(F)(F)F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccc(C(F)(F)F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O
• InChI: InChI=1S/C31H33F3N6O3.C31H33F3N6O2.C29H30BrFN6O2.C29H29F3N6O3/c1-18-3-4-22(31(32,33)34)14-20(18)13-19(2)36-24-5-6-35-29(41)27(24)28-37-25-15-21-17-40(8-7-39-9-11-43-12-10-39)30(42)23(21)16-26(25)38-28;1-18-5-6-22(31(32,33)34)14-20(18)13-19(2)36-24-7-8-35-29(41)27(24)28-37-25-15-21-17-40(12-11-39-9-3-4-10-39)30(42)23(21)16-26(25)38-28;1-17(12-18-13-20(31)4-5-22(18)30)33-23-6-7-32-28(38)26(23)27-34-24-14-19-16-37(11-10-36-8-2-3-9-36)29(39)21(19)15-25(24)35-27;1-16(10-17-11-19(30)13-21(31)26(17)32)34-22-2-3-33-28(39)25(22)27-35-23-12-18-15-38(5-4-37-6-8-41-9-7-37)29(40)20(18)14-24(23)36-27/h3-6,14-16,19H,7-13,17H2,1-2H3,(H,37,38)(H2,35,36,41);5-8,14-16,19H,3-4,9-13,17H2,1-2H3,(H,37,38)(H2,35,36,41);4-7,13-15,17H,2-3,8-12,16H2,1H3,(H,34,35)(H2,32,33,38);2-3,11-14,16H,4-10,15H2,1H3,(H,35,36)(H2,33,34,39)/t2*19-;17-;16-/m0000/s1
• InChIKey: VWXXIZXAFAHWSR-GWHWFXLJSA-N
• XLogP: 18.50
• TPSA: 406.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.36
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 161422583) is 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1cc(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O.C[C@@H](Cc1cc(F)ccc1Br)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccc(C(F)(F)F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccc(C(F)(F)F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O.

What is the InChIKey of 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is VWXXIZXAFAHWSR-GWHWFXLJSA-N. The full InChI is InChI=1S/C31H33F3N6O3.C31H33F3N6O2.C29H30BrFN6O2.C29H29F3N6O3/c1-18-3-4-22(31(32,33)34)14-20(18)13-19(2)36-24-5-6-35-29(41)27(24)28-37-25-15-21-17-40(8-7-39-9-11-43-12-10-39)30(42)23(21)16-26(25)38-28;1-18-5-6-22(31(32,33)34)14-20(18)13-19(2)36-24-7-8-35-29(41)27(24)28-37-25-15-21-17-40(12-11-39-9-3-4-10-39)30(42)23(21)16-26(25)38-28;1-17(12-18-13-20(31)4-5-22(18)30)33-23-6-7-32-28(38)26(23)27-34-24-14-19-16-37(11-10-36-8-2-3-9-36)29(39)21(19)15-25(24)35-27;1-16(10-17-11-19(30)13-21(31)26(17)32)34-22-2-3-33-28(39)25(22)27-35-23-12-18-15-38(5-4-37-6-8-41-9-7-37)29(40)20(18)14-24(23)36-27/h3-6,14-16,19H,7-13,17H2,1-2H3,(H,37,38)(H2,35,36,41);5-8,14-16,19H,3-4,9-13,17H2,1-2H3,(H,37,38)(H2,35,36,41);4-7,13-15,17H,2-3,8-12,16H2,1H3,(H,34,35)(H2,32,33,38);2-3,11-14,16H,4-10,15H2,1H3,(H,35,36)(H2,33,34,39)/t2*19-;17-;16-/m0000/s1.

What are the key properties of 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 2333.36 g/mol, XLogP of 18.50, 32 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-1-(2-bromo-5-fluorophenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-(2-morpholin-4-ylethyl)-2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 161422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).