acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride

C48H56ClF6N9O9 — CID 157068698

IUPACacetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride
SMILESCC(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1.Cl.NNC(=O)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)cc1
InChIInChI=1S/C23H23F3N4O3.C18H21N3O3.C5H7F3N2O.C2H4O2.ClH/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-18(2,17(22)23-3)11-24-15-9-8-14(10-21-15)12-4-6-13(7-5-12)16(19)20;6-5(7,8)4(1-2-4)3(11)10-9;1-2(3)4;/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);4-10H,11H2,1-3H3,(H3,19,20);1-2,9H2,(H,10,11);1H3,(H,3,4);1H
InChIKeyGZLJRYQSCLKBCV-UHFFFAOYSA-N
MW1052.47 g/mol
LogP8.15
Rot. Bonds14

About acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride

acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride (PubChem CID 157068698) has the molecular formula C48H56ClF6N9O9 and a molecular weight of 1052.47 g/mol. Its IUPAC name is acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride.

Molecular Properties

Compound Nameacetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride
PubChem CID157068698
Molecular FormulaC48H56ClF6N9O9
Molecular Weight1052.47 g/mol
Exact Mass1051.38
IUPAC Nameacetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride
SMILESCC(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1.Cl.NNC(=O)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)cc1
InChIInChI=1S/C23H23F3N4O3.C18H21N3O3.C5H7F3N2O.C2H4O2.ClH/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-18(2,17(22)23-3)11-24-15-9-8-14(10-21-15)12-4-6-13(7-5-12)16(19)20;6-5(7,8)4(1-2-4)3(11)10-9;1-2(3)4;/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);4-10H,11H2,1-3H3,(H3,19,20);1-2,9H2,(H,10,11);1H3,(H,3,4);1H
InChIKeyGZLJRYQSCLKBCV-UHFFFAOYSA-N
XLogP8.15
TPSA280.70 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.47
LogP ≤ 58.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride with MolForge

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Related Compounds

US10308636, Example 57
CID 118030554
US10308636, Example 109
CID 118030525
US10308636, Example 110
CID 118030585
3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 72543751
3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020612
sodium;2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoate
CID 118020730
2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 118020731
3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020741
3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020871
3-[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 118030419
2,2-dimethyl-3-[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl]pyridin-2-yl]oxypropanoic acid
CID 118030435
3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118030466

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride?
The IUPAC name of acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride (CID 157068698) is acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride.
What is the SMILES notation for acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride?
The canonical SMILES for acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride is CC(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1.Cl.NNC(=O)C1(C(F)(F)F)CC1.[H]/N=C(\N)c1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)cc1.
What is the InChIKey of acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride?
The InChIKey is GZLJRYQSCLKBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3.C18H21N3O3.C5H7F3N2O.C2H4O2.ClH/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-18(2,17(22)23-3)11-24-15-9-8-14(10-21-15)12-4-6-13(7-5-12)16(19)20;6-5(7,8)4(1-2-4)3(11)10-9;1-2(3)4;/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);4-10H,11H2,1-3H3,(H3,19,20);1-2,9H2,(H,10,11);1H3,(H,3,4);1H.
What are the key properties of acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride?
acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride has a molecular weight of 1052.47 g/mol, XLogP of 8.15, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[[5-(4-carbamimidoylphenyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;1-(trifluoromethyl)cyclopropane-1-carbohydrazide;hydrochloride is sourced from PubChem (CID 157068698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).