acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C52H63BrF2N6O9 — CID 160674685

IUPACacetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCC(=O)O.COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3ncc(CC4CC4)[nH]3)c(F)c2)cn1.O=C(CBr)CC1CC1.[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C25H28FN3O3.C19H22FN3O3.C6H9BrO.C2H4O2/c1-15-9-22(32-14-25(2,3)24(30)31-4)27-13-20(15)17-7-8-19(21(26)11-17)23-28-12-18(29-23)10-16-5-6-16;1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12;7-4-6(8)3-5-1-2-5;1-2(3)4/h7-9,11-13,16H,5-6,10,14H2,1-4H3,(H,28,29);5-9H,10H2,1-4H3,(H3,21,22);5H,1-4H2;1H3,(H,3,4)
InChIKeyCPWXLWGADSFIOF-UHFFFAOYSA-N
MW1034.01 g/mol
LogP10.02
Rot. Bonds17

About acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 160674685) has the molecular formula C52H63BrF2N6O9 and a molecular weight of 1034.01 g/mol. Its IUPAC name is acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID160674685
Molecular FormulaC52H63BrF2N6O9
Molecular Weight1034.01 g/mol
Exact Mass1032.38
IUPAC Nameacetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCC(=O)O.COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3ncc(CC4CC4)[nH]3)c(F)c2)cn1.O=C(CBr)CC1CC1.[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C25H28FN3O3.C19H22FN3O3.C6H9BrO.C2H4O2/c1-15-9-22(32-14-25(2,3)24(30)31-4)27-13-20(15)17-7-8-19(21(26)11-17)23-28-12-18(29-23)10-16-5-6-16;1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12;7-4-6(8)3-5-1-2-5;1-2(3)4/h7-9,11-13,16H,5-6,10,14H2,1-4H3,(H,28,29);5-9H,10H2,1-4H3,(H3,21,22);5H,1-4H2;1H3,(H,3,4)
InChIKeyCPWXLWGADSFIOF-UHFFFAOYSA-N
XLogP10.02
TPSA229.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.01
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 160674685) is acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is CC(=O)O.COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3ncc(CC4CC4)[nH]3)c(F)c2)cn1.O=C(CBr)CC1CC1.[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F.
What is the InChIKey of acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is CPWXLWGADSFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3.C19H22FN3O3.C6H9BrO.C2H4O2/c1-15-9-22(32-14-25(2,3)24(30)31-4)27-13-20(15)17-7-8-19(21(26)11-17)23-28-12-18(29-23)10-16-5-6-16;1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12;7-4-6(8)3-5-1-2-5;1-2(3)4/h7-9,11-13,16H,5-6,10,14H2,1-4H3,(H,28,29);5-9H,10H2,1-4H3,(H3,21,22);5H,1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 1034.01 g/mol, XLogP of 10.02, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-bromo-3-cyclopropylpropan-2-one;methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 3-[[5-[4-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-3-fluorophenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 160674685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).