2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid

C34H37FN4O4 — CID 123454477

About 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid

2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid (PubChem CID 123454477) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid
• PubChem CID: 123454477
• Molecular Formula: C34H37FN4O4
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.28
• IUPAC Name: 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(C(=O)NC4CCCCC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(C)C(=O)O
• InChI: InChI=1S/C34H37FN4O4/c1-18-23-11-8-14-43-31(23)26(35)16-24(18)30-25-17-28(39(4)32(25)37-20(3)29(30)19(2)34(41)42)21-12-13-36-27(15-21)33(40)38-22-9-6-5-7-10-22/h12-13,15-17,19,22H,5-11,14H2,1-4H3,(H,38,40)(H,41,42)
• InChIKey: SNOFBHVQWAJWRT-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid?

The IUPAC name of 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid (CID 123454477) is 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid.

What is the SMILES notation for 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid?

The canonical SMILES for 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid is Cc1nc2c(cc(-c3ccnc(C(=O)NC4CCCCC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(C)C(=O)O.

What is the InChIKey of 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid?

The InChIKey is SNOFBHVQWAJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-18-23-11-8-14-43-31(23)26(35)16-24(18)30-25-17-28(39(4)32(25)37-20(3)29(30)19(2)34(41)42)21-12-13-36-27(15-21)33(40)38-22-9-6-5-7-10-22/h12-13,15-17,19,22H,5-11,14H2,1-4H3,(H,38,40)(H,41,42).

What are the key properties of 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid?

2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid has a molecular weight of 584.69 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 123454477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).