6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C148H169N11O20 — CID 161100181

About 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 161100181) has the molecular formula C148H169N11O20 and a molecular weight of 2430.09 g/mol. Its IUPAC name is 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 161100181
• Molecular Formula: C148H169N11O20
• Molecular Weight: 2430.09 g/mol
• Exact Mass: 2428.30
• IUPAC Name: 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C1CCCC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CCCC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CCCC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3cccnc3)cc2)CCCC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccncc3)cc2)CCCC1
• InChI: InChI=1S/4C30H34N2O4.C28H33N3O4/c2*33-29(34)14-2-1-7-20-36-28-13-6-3-9-26(28)22-32(27-11-4-5-12-27)30(35)24-17-15-23(16-18-24)25-10-8-19-31-21-25;2*33-29(34)12-2-1-7-21-36-28-11-6-3-8-26(28)22-32(27-9-4-5-10-27)30(35)25-15-13-23(14-16-25)24-17-19-31-20-18-24;32-27(33)12-2-1-7-17-35-26-11-6-3-8-23(26)20-31(25-9-4-5-10-25)28(34)22-15-13-21(14-16-22)24-18-29-30-19-24/h2*3,6,8-10,13,15-19,21,27H,1-2,4-5,7,11-12,14,20,22H2,(H,33,34);2*3,6,8,11,13-20,27H,1-2,4-5,7,9-10,12,21-22H2,(H,33,34);3,6,8,11,13-16,18-19,25H,1-2,4-5,7,9-10,12,17,20H2,(H,29,30)(H,32,33)/i27D;22D2;27D;22D2;20D2
• InChIKey: UIHWPJQUBIVOFL-HPXPXHQDSA-N
• XLogP: 31.12
• TPSA: 414.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 60
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.09
LogP ≤ 5	31.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 161100181) is 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C1CCCC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CCCC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CCCC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3cccnc3)cc2)CCCC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccncc3)cc2)CCCC1.

What is the InChIKey of 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is UIHWPJQUBIVOFL-HPXPXHQDSA-N. The full InChI is InChI=1S/4C30H34N2O4.C28H33N3O4/c2*33-29(34)14-2-1-7-20-36-28-13-6-3-9-26(28)22-32(27-11-4-5-12-27)30(35)24-17-15-23(16-18-24)25-10-8-19-31-21-25;2*33-29(34)12-2-1-7-21-36-28-11-6-3-8-26(28)22-32(27-9-4-5-10-27)30(35)25-15-13-23(14-16-25)24-17-19-31-20-18-24;32-27(33)12-2-1-7-17-35-26-11-6-3-8-23(26)20-31(25-9-4-5-10-25)28(34)22-15-13-21(14-16-22)24-18-29-30-19-24/h2*3,6,8-10,13,15-19,21,27H,1-2,4-5,7,11-12,14,20,22H2,(H,33,34);2*3,6,8,11,13-20,27H,1-2,4-5,7,9-10,12,21-22H2,(H,33,34);3,6,8,11,13-16,18-19,25H,1-2,4-5,7,9-10,12,17,20H2,(H,29,30)(H,32,33)/i27D;22D2;27D;22D2;20D2.

What are the key properties of 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2430.09 g/mol, XLogP of 31.12, 60 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 161100181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).