3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H25F2N5O3 — CID 71186797

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186797) has the molecular formula C30H25F2N5O3 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71186797
• Molecular Formula: C30H25F2N5O3
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.19
• IUPAC Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: Cc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2[nH]c1=O
• InChI: InChI=1S/C30H25F2N5O3/c1-16-8-24-27(37-30(16)40)20(15-35-24)13-26(38)36-25(11-17-9-21(31)14-22(32)10-17)28-23(6-3-7-34-28)18-4-2-5-19(12-18)29(33)39/h2-10,12,14-15,25,35H,11,13H2,1H3,(H2,33,39)(H,36,38)(H,37,40)
• InChIKey: DHMXHLRRYRHBCC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 133.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186797) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2[nH]c1=O.

What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is DHMXHLRRYRHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O3/c1-16-8-24-27(37-30(16)40)20(15-35-24)13-26(38)36-25(11-17-9-21(31)14-22(32)10-17)28-23(6-3-7-34-28)18-4-2-5-19(12-18)29(33)39/h2-10,12,14-15,25,35H,11,13H2,1H3,(H2,33,39)(H,36,38)(H,37,40).

What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 541.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).