2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C53H53F3N10O4 — CID 157392560

About 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 157392560) has the molecular formula C53H53F3N10O4 and a molecular weight of 951.07 g/mol. Its IUPAC name is 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 157392560
• Molecular Formula: C53H53F3N10O4
• Molecular Weight: 951.07 g/mol
• Exact Mass: 950.42
• IUPAC Name: 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• SMILES: CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C(C)C)C3=O.Cc1ccc(F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C(C)C)C3=O
• InChI: InChI=1S/C27H28FN5O2.C26H25F2N5O2/c1-14(2)33-13-18-11-22-23(12-20(18)27(33)35)32-25(31-22)24-21(7-8-29-26(24)34)30-16(4)9-17-10-19(28)6-5-15(17)3;1-13(2)33-12-16-10-21-22(11-18(16)26(33)35)32-24(31-21)23-20(6-7-29-25(23)34)30-14(3)8-15-9-17(27)4-5-19(15)28/h5-8,10-12,14,16H,9,13H2,1-4H3,(H,31,32)(H2,29,30,34);4-7,9-11,13-14H,8,12H2,1-3H3,(H,31,32)(H2,29,30,34)
• InChIKey: BMEGPRRYFDNNGD-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 187.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.07
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 157392560) is 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C(C)C)C3=O.Cc1ccc(F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C(C)C)C3=O.

What is the InChIKey of 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is BMEGPRRYFDNNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2.C26H25F2N5O2/c1-14(2)33-13-18-11-22-23(12-20(18)27(33)35)32-25(31-22)24-21(7-8-29-26(24)34)30-16(4)9-17-10-19(28)6-5-15(17)3;1-13(2)33-12-16-10-21-22(11-18(16)26(33)35)32-24(31-21)23-20(6-7-29-25(23)34)30-14(3)8-15-9-17(27)4-5-19(15)28/h5-8,10-12,14,16H,9,13H2,1-4H3,(H,31,32)(H2,29,30,34);4-7,9-11,13-14H,8,12H2,1-3H3,(H,31,32)(H2,29,30,34).

What are the key properties of 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 951.07 g/mol, XLogP of 9.38, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-propan-2-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 157392560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).