acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C58H62BrF3N10O9 — CID 160915589

IUPACacetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)O.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C)[nH]2)nc1.O=C(CBr)c1ccccc1C(F)(F)F.[H]/N=C(\N)c1ncc(-c2cnc(OCC3(C(=O)OC(C)(C)C)CCC3)cc2C)cn1
InChIInChI=1S/C26H25N5O3.C21H27N5O3.C9H6BrF3O.C2H4O2/c1-16-6-3-4-7-19(16)21-14-30-24(31-21)23-28-11-18(12-29-23)20-13-27-22(10-17(20)2)34-15-26(25(32)33)8-5-9-26;1-13-8-16(24-11-15(13)14-9-25-18(17(22)23)26-10-14)28-12-21(6-5-7-21)19(27)29-20(2,3)4;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13;1-2(3)4/h3-4,6-7,10-14H,5,8-9,15H2,1-2H3,(H,30,31)(H,32,33);8-11H,5-7,12H2,1-4H3,(H3,22,23);1-4H,5H2;1H3,(H,3,4)
InChIKeyRAGXRZVQXNVDIS-UHFFFAOYSA-N
MW1180.09 g/mol
LogP11.24
Rot. Bonds15

About acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 160915589) has the molecular formula C58H62BrF3N10O9 and a molecular weight of 1180.09 g/mol. Its IUPAC name is acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID160915589
Molecular FormulaC58H62BrF3N10O9
Molecular Weight1180.09 g/mol
Exact Mass1178.38
IUPAC Nameacetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)O.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C)[nH]2)nc1.O=C(CBr)c1ccccc1C(F)(F)F.[H]/N=C(\N)c1ncc(-c2cnc(OCC3(C(=O)OC(C)(C)C)CCC3)cc2C)cn1
InChIInChI=1S/C26H25N5O3.C21H27N5O3.C9H6BrF3O.C2H4O2/c1-16-6-3-4-7-19(16)21-14-30-24(31-21)23-28-11-18(12-29-23)20-13-27-22(10-17(20)2)34-15-26(25(32)33)8-5-9-26;1-13-8-16(24-11-15(13)14-9-25-18(17(22)23)26-10-14)28-12-21(6-5-7-21)19(27)29-20(2,3)4;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13;1-2(3)4/h3-4,6-7,10-14H,5,8-9,15H2,1-2H3,(H,30,31)(H,32,33);8-11H,5-7,12H2,1-4H3,(H3,22,23);1-4H,5H2;1H3,(H,3,4)
InChIKeyRAGXRZVQXNVDIS-UHFFFAOYSA-N
XLogP11.24
TPSA292.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.09
LogP ≤ 511.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 160915589) is acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is CC(=O)O.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(-c3ccccc3C)[nH]2)nc1.O=C(CBr)c1ccccc1C(F)(F)F.[H]/N=C(\N)c1ncc(-c2cnc(OCC3(C(=O)OC(C)(C)C)CCC3)cc2C)cn1.
What is the InChIKey of acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is RAGXRZVQXNVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C21H27N5O3.C9H6BrF3O.C2H4O2/c1-16-6-3-4-7-19(16)21-14-30-24(31-21)23-28-11-18(12-29-23)20-13-27-22(10-17(20)2)34-15-26(25(32)33)8-5-9-26;1-13-8-16(24-11-15(13)14-9-25-18(17(22)23)26-10-14)28-12-21(6-5-7-21)19(27)29-20(2,3)4;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13;1-2(3)4/h3-4,6-7,10-14H,5,8-9,15H2,1-2H3,(H,30,31)(H,32,33);8-11H,5-7,12H2,1-4H3,(H3,22,23);1-4H,5H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 1180.09 g/mol, XLogP of 11.24, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl 1-[[5-(2-carbamimidoylpyrimidin-5-yl)-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;1-[[4-methyl-5-[2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 160915589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).