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

C117H126F9N25O8 — CID 162171075

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

6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 162171075) has the molecular formula C117H126F9N25O8 and a molecular weight of 2181.44 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 162171075
• Molecular Formula: C117H126F9N25O8
• Molecular Weight: 2181.44 g/mol
• Exact Mass: 2180.01
• IUPAC Name: 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-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(CCN(C)C)C3=O.C[C@@H](Cc1cc(F)cc(F)c1F)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(CCN(C)C)C3=O.Cc1ccc(N(C)C)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
• InChI: InChI=1S/C32H39N7O2.C29H29F3N6O2.C29H31F3N6O2.C27H27F3N6O2/c1-20-7-8-24(37(3)4)16-22(20)15-21(2)34-26-9-10-33-31(40)29(26)30-35-27-17-23-19-39(14-13-38-11-5-6-12-38)32(41)25(23)18-28(27)36-30;1-16(10-17-11-19(30)13-21(31)26(17)32)34-22-4-5-33-28(39)25(22)27-35-23-12-18-15-38(9-8-37-6-2-3-7-37)29(40)20(18)14-24(23)36-27;1-16-5-6-20(29(30,31)32)12-18(16)11-17(2)34-22-7-8-33-27(39)25(22)26-35-23-13-19-15-38(10-9-37(3)4)28(40)21(19)14-24(23)36-26;1-14(8-15-9-17(28)11-19(29)24(15)30)32-20-4-5-31-26(37)23(20)25-33-21-10-16-13-36(7-6-35(2)3)27(38)18(16)12-22(21)34-25/h7-10,16-18,21H,5-6,11-15,19H2,1-4H3,(H,35,36)(H2,33,34,40);4-5,11-14,16H,2-3,6-10,15H2,1H3,(H,35,36)(H2,33,34,39);5-8,12-14,17H,9-11,15H2,1-4H3,(H,35,36)(H2,33,34,39);4-5,9-12,14H,6-8,13H2,1-3H3,(H,33,34)(H2,31,32,37)/t21-;16-;17-;14-/m0000/s1
• InChIKey: ZNUIUROXJNWEJZ-ALYRYERDSA-N
• XLogP: 17.52
• TPSA: 391.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.44
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 162171075) is 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

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

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

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

The InChIKey is ZNUIUROXJNWEJZ-ALYRYERDSA-N. The full InChI is InChI=1S/C32H39N7O2.C29H29F3N6O2.C29H31F3N6O2.C27H27F3N6O2/c1-20-7-8-24(37(3)4)16-22(20)15-21(2)34-26-9-10-33-31(40)29(26)30-35-27-17-23-19-39(14-13-38-11-5-6-12-38)32(41)25(23)18-28(27)36-30;1-16(10-17-11-19(30)13-21(31)26(17)32)34-22-4-5-33-28(39)25(22)27-35-23-12-18-15-38(9-8-37-6-2-3-7-37)29(40)20(18)14-24(23)36-27;1-16-5-6-20(29(30,31)32)12-18(16)11-17(2)34-22-7-8-33-27(39)25(22)26-35-23-13-19-15-38(10-9-37(3)4)28(40)21(19)14-24(23)36-26;1-14(8-15-9-17(28)11-19(29)24(15)30)32-20-4-5-31-26(37)23(20)25-33-21-10-16-13-36(7-6-35(2)3)27(38)18(16)12-22(21)34-25/h7-10,16-18,21H,5-6,11-15,19H2,1-4H3,(H,35,36)(H2,33,34,40);4-5,11-14,16H,2-3,6-10,15H2,1H3,(H,35,36)(H2,33,34,39);5-8,12-14,17H,9-11,15H2,1-4H3,(H,35,36)(H2,33,34,39);4-5,9-12,14H,6-8,13H2,1-3H3,(H,33,34)(H2,31,32,37)/t21-;16-;17-;14-/m0000/s1.

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

6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 2181.44 g/mol, XLogP of 17.52, 33 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-(dimethylamino)ethyl]-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-[5-(dimethylamino)-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-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 162171075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).