(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₃₃H₄₁FN₄O₆ — CID 86577008

About (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577008) has the molecular formula C₃₃H₄₁FN₄O₆ and a molecular weight of 608.71 g/mol. Its IUPAC name is (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86577008
• Molecular Formula: C₃₃H₄₁FN₄O₆
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.30
• IUPAC Name: (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)N1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1
• InChI: InChI=1S/C33H41FN4O6/c1-18-21-10-8-15-43-28(21)24(34)16-22(18)27-23-17-25(31(40)38-12-9-11-37(13-14-38)20(3)39)36(7)30(23)35-19(2)26(27)29(32(41)42)44-33(4,5)6/h16-17,29H,8-15H2,1-7H3,(H,41,42)/t29-/m0/s1
• InChIKey: DNRVSLNZOPOWSG-LJAQVGFWSA-N
• XLogP: 4.96
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577008) is (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)N1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1.

What is the InChIKey of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DNRVSLNZOPOWSG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41FN4O6/c1-18-21-10-8-15-43-28(21)24(34)16-22(18)27-23-17-25(31(40)38-12-9-11-37(13-14-38)20(3)39)36(7)30(23)35-19(2)26(27)29(32(41)42)44-33(4,5)6/h16-17,29H,8-15H2,1-7H3,(H,41,42)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 608.71 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86577008 — identifiers, structure, computed properties (public domain)

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