4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid

C29H39FN4O6 — CID 178149745

About 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid

4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid (PubChem CID 178149745) has the molecular formula C29H39FN4O6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
• PubChem CID: 178149745
• Molecular Formula: C29H39FN4O6
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
• SMILES: CCc1cnc([C@@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(C(=O)O)cc2C(=O)NC)cc1F
• InChI: InChI=1S/C29H39FN4O6/c1-8-19-14-32-23(13-22(19)30)25(16-33-9-10-34(18(3)15-33)28(38)40-29(4,5)6)39-24-11-17(2)20(27(36)37)12-21(24)26(35)31-7/h11-14,18,25H,8-10,15-16H2,1-7H3,(H,31,35)(H,36,37)/t18-,25-/m1/s1
• InChIKey: WZHGCRPJWKOTTE-IQGLISFBSA-N
• XLogP: 4.21
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid (CID 178149745) is 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid is CCc1cnc([C@@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(C(=O)O)cc2C(=O)NC)cc1F.

What is the InChIKey of 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid?

The InChIKey is WZHGCRPJWKOTTE-IQGLISFBSA-N. The full InChI is InChI=1S/C29H39FN4O6/c1-8-19-14-32-23(13-22(19)30)25(16-33-9-10-34(18(3)15-33)28(38)40-29(4,5)6)39-24-11-17(2)20(27(36)37)12-21(24)26(35)31-7/h11-14,18,25H,8-10,15-16H2,1-7H3,(H,31,35)(H,36,37)/t18-,25-/m1/s1.

What are the key properties of 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid?

4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid has a molecular weight of 558.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 178149745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).