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

C25H31FIN3O5 — CID 178149792

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

2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid (PubChem CID 178149792) has the molecular formula C25H31FIN3O5 and a molecular weight of 599.44 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
• PubChem CID: 178149792
• Molecular Formula: C25H31FIN3O5
• Molecular Weight: 599.44 g/mol
• Exact Mass: 599.13
• IUPAC Name: 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
• SMILES: Cc1cc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(F)cn2)c(C(=O)O)cc1I
• InChI: InChI=1S/C25H31FIN3O5/c1-15-10-21(18(23(31)32)11-19(15)27)34-22(20-7-6-17(26)12-28-20)14-29-8-9-30(16(2)13-29)24(33)35-25(3,4)5/h6-7,10-12,16,22H,8-9,13-14H2,1-5H3,(H,31,32)/t16-,22?/m1/s1
• InChIKey: LUIHNEWBHCRDJG-XESZBRCGSA-N
• XLogP: 4.89
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.44
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid (CID 178149792) is 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid.

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

The canonical SMILES for 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid is Cc1cc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(F)cn2)c(C(=O)O)cc1I.

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

The InChIKey is LUIHNEWBHCRDJG-XESZBRCGSA-N. The full InChI is InChI=1S/C25H31FIN3O5/c1-15-10-21(18(23(31)32)11-19(15)27)34-22(20-7-6-17(26)12-28-20)14-29-8-9-30(16(2)13-29)24(33)35-25(3,4)5/h6-7,10-12,16,22H,8-9,13-14H2,1-5H3,(H,31,32)/t16-,22?/m1/s1.

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

2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid has a molecular weight of 599.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid is sourced from PubChem (CID 178149792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).