(2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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

C₃₆H₄₇FN₄O₆ — CID 86577139

About (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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 86577139) has the molecular formula C₃₆H₄₇FN₄O₆ and a molecular weight of 650.79 g/mol. Its IUPAC name is (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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: 86577139
• Molecular Formula: C₃₆H₄₇FN₄O₆
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.35
• IUPAC Name: (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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: CCN(CC)C(=O)C1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)C1
• InChI: InChI=1S/C36H47FN4O6/c1-9-40(10-2)33(42)22-13-11-15-41(19-22)34(43)27-18-25-29(24-17-26(37)30-23(20(24)3)14-12-16-46-30)28(21(4)38-32(25)39(27)8)31(35(44)45)47-36(5,6)7/h17-18,22,31H,9-16,19H2,1-8H3,(H,44,45)/t22?,31-/m0/s1
• InChIKey: SSXYAXGJXADFET-NMBPHSMGSA-N
• XLogP: 5.98
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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 86577139) is (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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 CCN(CC)C(=O)C1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)C1.

What is the InChIKey of (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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 SSXYAXGJXADFET-NMBPHSMGSA-N. The full InChI is InChI=1S/C36H47FN4O6/c1-9-40(10-2)33(42)22-13-11-15-41(19-22)34(43)27-18-25-29(24-17-26(37)30-23(20(24)3)14-12-16-46-30)28(21(4)38-32(25)39(27)8)31(35(44)45)47-36(5,6)7/h17-18,22,31H,9-16,19H2,1-8H3,(H,44,45)/t22?,31-/m0/s1.

What are the key properties of (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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-[3-(diethylcarbamoyl)piperidine-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 650.79 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-(diethylcarbamoyl)piperidine-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 86577139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86577139 — identifiers, structure, computed properties (public domain)

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