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

C30H24F3N5O3 — CID 129129523

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 129129523) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 129129523
• Molecular Formula: C30H24F3N5O3
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.18
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1cc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2[nH]c1=O
• InChI: InChI=1S/C30H24F3N5O3/c1-15-7-24-27(38-30(15)41)18(14-36-24)12-26(39)37-25(10-16-8-19(31)13-20(32)9-16)28-21(3-2-6-35-28)17-4-5-23(33)22(11-17)29(34)40/h2-9,11,13-14,25,36H,10,12H2,1H3,(H2,34,40)(H,37,39)(H,38,41)/t25-/m0/s1
• InChIKey: UTNGCOOWKBJKIO-VWLOTQADSA-N
• XLogP: 4.39
• TPSA: 133.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 129129523) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1cc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2[nH]c1=O.

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

The InChIKey is UTNGCOOWKBJKIO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H24F3N5O3/c1-15-7-24-27(38-30(15)41)18(14-36-24)12-26(39)37-25(10-16-8-19(31)13-20(32)9-16)28-21(3-2-6-35-28)17-4-5-23(33)22(11-17)29(34)40/h2-9,11,13-14,25,36H,10,12H2,1H3,(H2,34,40)(H,37,39)(H,38,41)/t25-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 559.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 129129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).