2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione

C115H122F5N23O10 — CID 157107906

About 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione

2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione (PubChem CID 157107906) has the molecular formula C115H122F5N23O10 and a molecular weight of 2081.38 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione
• PubChem CID: 157107906
• Molecular Formula: C115H122F5N23O10
• Molecular Weight: 2081.38 g/mol
• Exact Mass: 2079.97
• IUPAC Name: 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione
• SMILES: CN1CCC(N2C(=O)c3cc4c(cc3C2=O)N=C(c2c(N[C@@H](CO)Cc3ccccc3)cc[nH]c2=O)C4)CC1.CNCCN1Cc2cc3[nH]c(-c4c(N[C@@H](C)Cc5cc(F)ccc5C)cc[nH]c4=O)nc3cc2C1=O.Cc1c(F)cc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O.Cc1c(F)cc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
• InChI: InChI=1S/C30H32F2N6O2.C30H31N5O4.C28H30F2N6O2.C27H29FN6O2/c1-17(11-19-12-21(31)14-23(32)18(19)2)34-24-5-6-33-29(39)27(24)28-35-25-13-20-16-38(10-9-37-7-3-4-8-37)30(40)22(20)15-26(25)36-28;1-34-11-8-21(9-12-34)35-29(38)22-14-19-15-26(33-25(19)16-23(22)30(35)39)27-24(7-10-31-28(27)37)32-20(17-36)13-18-5-3-2-4-6-18;1-15(9-17-10-19(29)12-21(30)16(17)2)32-22-5-6-31-27(37)25(22)26-33-23-11-18-14-36(8-7-35(3)4)28(38)20(18)13-24(23)34-26;1-15-4-5-19(28)11-17(15)10-16(2)31-21-6-7-30-26(35)24(21)25-32-22-12-18-14-34(9-8-29-3)27(36)20(18)13-23(22)33-25/h5-6,12-15,17H,3-4,7-11,16H2,1-2H3,(H,35,36)(H2,33,34,39);2-7,10,14,16,20-21,36H,8-9,11-13,15,17H2,1H3,(H2,31,32,37);5-6,10-13,15H,7-9,14H2,1-4H3,(H,33,34)(H2,31,32,37);4-7,11-13,16,29H,8-10,14H2,1-3H3,(H,32,33)(H2,30,31,35)/t17-;20-;15-;16-/m0100/s1
• InChIKey: AGMYLJYDWOHIMO-WDJOVDCMSA-N
• XLogP: 15.01
• TPSA: 418.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.38
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione?

The IUPAC name of 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione (CID 157107906) is 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione.

What is the SMILES notation for 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione?

The canonical SMILES for 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione is CN1CCC(N2C(=O)c3cc4c(cc3C2=O)N=C(c2c(N[C@@H](CO)Cc3ccccc3)cc[nH]c2=O)C4)CC1.CNCCN1Cc2cc3[nH]c(-c4c(N[C@@H](C)Cc5cc(F)ccc5C)cc[nH]c4=O)nc3cc2C1=O.Cc1c(F)cc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O.Cc1c(F)cc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.

What is the InChIKey of 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione?

The InChIKey is AGMYLJYDWOHIMO-WDJOVDCMSA-N. The full InChI is InChI=1S/C30H32F2N6O2.C30H31N5O4.C28H30F2N6O2.C27H29FN6O2/c1-17(11-19-12-21(31)14-23(32)18(19)2)34-24-5-6-33-29(39)27(24)28-35-25-13-20-16-38(10-9-37-7-3-4-8-37)30(40)22(20)15-26(25)36-28;1-34-11-8-21(9-12-34)35-29(38)22-14-19-15-26(33-25(19)16-23(22)30(35)39)27-24(7-10-31-28(27)37)32-20(17-36)13-18-5-3-2-4-6-18;1-15(9-17-10-19(29)12-21(30)16(17)2)32-22-5-6-31-27(37)25(22)26-33-23-11-18-14-36(8-7-35(3)4)28(38)20(18)13-24(23)34-26;1-15-4-5-19(28)11-17(15)10-16(2)31-21-6-7-30-26(35)24(21)25-32-22-12-18-14-34(9-8-29-3)27(36)20(18)13-23(22)33-25/h5-6,12-15,17H,3-4,7-11,16H2,1-2H3,(H,35,36)(H2,33,34,39);2-7,10,14,16,20-21,36H,8-9,11-13,15,17H2,1H3,(H2,31,32,37);5-6,10-13,15H,7-9,14H2,1-4H3,(H,33,34)(H2,31,32,37);4-7,11-13,16,29H,8-10,14H2,1-3H3,(H,32,33)(H2,30,31,35)/t17-;20-;15-;16-/m0100/s1.

What are the key properties of 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione?

2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione has a molecular weight of 2081.38 g/mol, XLogP of 15.01, 31 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(dimethylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3,5-difluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-[2-(methylamino)ethyl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione is sourced from PubChem (CID 157107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).