2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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

C89H102FN17O9S2 — CID 158955797

About 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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 (PubChem CID 158955797) has the molecular formula C89H102FN17O9S2 and a molecular weight of 1637.04 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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
• PubChem CID: 158955797
• Molecular Formula: C89H102FN17O9S2
• Molecular Weight: 1637.04 g/mol
• Exact Mass: 1635.75
• IUPAC Name: 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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
• SMILES: COc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccccc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCN(C)CCS(C)(=O)=O)C3
• InChI: InChI=1S/C30H33FN6O3.C30H34N6O2.C29H35N5O4S2/c1-18(13-19-14-21(31)5-6-26(19)40-2)33-23-7-8-32-29(38)27(23)28-34-24-15-20-17-37(12-11-36-9-3-4-10-36)30(39)22(20)16-25(24)35-28;1-19-7-3-4-8-21(19)15-20(2)32-24-9-10-31-29(37)27(24)28-33-25-16-22-18-36(14-13-35-11-5-6-12-35)30(38)23(22)17-26(25)34-28;1-18-6-11-39-26(18)13-19(2)31-23-5-7-30-28(35)27(23)25-15-20-14-22-21(16-24(20)32-25)17-34(29(22)36)9-8-33(3)10-12-40(4,37)38/h5-8,14-16,18H,3-4,9-13,17H2,1-2H3,(H,34,35)(H2,32,33,38);3-4,7-10,16-17,20H,5-6,11-15,18H2,1-2H3,(H,33,34)(H2,31,32,37);5-7,11,14,16,19H,8-10,12-13,15,17H2,1-4H3,(H2,30,31,35)/t18-;20-;19-/m000/s1
• InChIKey: JLZIZAFONPUETB-KWABTGHSSA-N
• XLogP: 11.88
• TPSA: 318.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.04
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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?

The IUPAC name of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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 (CID 158955797) is 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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.

What is the SMILES notation for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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?

The canonical SMILES for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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 is COc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccccc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCN(C)CCS(C)(=O)=O)C3.

What is the InChIKey of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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?

The InChIKey is JLZIZAFONPUETB-KWABTGHSSA-N. The full InChI is InChI=1S/C30H33FN6O3.C30H34N6O2.C29H35N5O4S2/c1-18(13-19-14-21(31)5-6-26(19)40-2)33-23-7-8-32-29(38)27(23)28-34-24-15-20-17-37(12-11-36-9-3-4-10-36)30(39)22(20)16-25(24)35-28;1-19-7-3-4-8-21(19)15-20(2)32-24-9-10-31-29(37)27(24)28-33-25-16-22-18-36(14-13-35-11-5-6-12-35)30(38)23(22)17-26(25)34-28;1-18-6-11-39-26(18)13-19(2)31-23-5-7-30-28(35)27(23)25-15-20-14-22-21(16-24(20)32-25)17-34(29(22)36)9-8-33(3)10-12-40(4,37)38/h5-8,14-16,18H,3-4,9-13,17H2,1-2H3,(H,34,35)(H2,32,33,38);3-4,7-10,16-17,20H,5-6,11-15,18H2,1-2H3,(H,33,34)(H2,31,32,37);5-7,11,14,16,19H,8-10,12-13,15,17H2,1-4H3,(H2,30,31,35)/t18-;20-;19-/m000/s1.

What are the key properties of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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 has a molecular weight of 1637.04 g/mol, XLogP of 11.88, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)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-[methyl(2-methylsulfonylethyl)amino]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2S)-1-(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 is sourced from PubChem (CID 158955797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).