1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

C87H94BrF3N6O13 — CID 159342072

IUPAC1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESC#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OC(C)(C)C)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OCCOC)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.COCCBr.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O3.C28H30N2O4.C25H24N2O3.C3H7BrO.C2HF3O2/c1-7-17-33-24-15-16-26(30-19-23-9-8-10-27(31-23)34-29(4,5)6)25(18-24)28(32)22-13-11-21(12-14-22)20(2)3;1-5-15-33-24-13-14-26(29-19-23-7-6-8-27(30-23)34-17-16-32-4)25(18-24)28(31)22-11-9-21(10-12-22)20(2)3;1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3;1-5-3-2-4;3-2(4,5)1(6)7/h1,8-16,18,20,30H,17,19H2,2-6H3;1,6-14,18,20,29H,15-17,19H2,2-4H3;1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28);2-3H2,1H3;(H,6,7)
InChIKeyUNJQSZKFICFUOW-UHFFFAOYSA-N
MW1568.64 g/mol
LogP17.34
Rot. Bonds31

About 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159342072) has the molecular formula C87H94BrF3N6O13 and a molecular weight of 1568.64 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID159342072
Molecular FormulaC87H94BrF3N6O13
Molecular Weight1568.64 g/mol
Exact Mass1566.60
IUPAC Name1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESC#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OC(C)(C)C)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OCCOC)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.COCCBr.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O3.C28H30N2O4.C25H24N2O3.C3H7BrO.C2HF3O2/c1-7-17-33-24-15-16-26(30-19-23-9-8-10-27(31-23)34-29(4,5)6)25(18-24)28(32)22-13-11-21(12-14-22)20(2)3;1-5-15-33-24-13-14-26(29-19-23-7-6-8-27(30-23)34-17-16-32-4)25(18-24)28(31)22-11-9-21(10-12-22)20(2)3;1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3;1-5-3-2-4;3-2(4,5)1(6)7/h1,8-16,18,20,30H,17,19H2,2-6H3;1,6-14,18,20,29H,15-17,19H2,2-4H3;1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28);2-3H2,1H3;(H,6,7)
InChIKeyUNJQSZKFICFUOW-UHFFFAOYSA-N
XLogP17.34
TPSA247.85 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.64
LogP ≤ 517.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (CID 159342072) is 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is C#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OC(C)(C)C)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.C#CCOc1ccc(NCc2cccc(OCCOC)n2)c(C(=O)c2ccc(C(C)C)cc2)c1.COCCBr.O=C(O)C(F)(F)F.
What is the InChIKey of 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UNJQSZKFICFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3.C28H30N2O4.C25H24N2O3.C3H7BrO.C2HF3O2/c1-7-17-33-24-15-16-26(30-19-23-9-8-10-27(31-23)34-29(4,5)6)25(18-24)28(32)22-13-11-21(12-14-22)20(2)3;1-5-15-33-24-13-14-26(29-19-23-7-6-8-27(30-23)34-17-16-32-4)25(18-24)28(31)22-11-9-21(10-12-22)20(2)3;1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3;1-5-3-2-4;3-2(4,5)1(6)7/h1,8-16,18,20,30H,17,19H2,2-6H3;1,6-14,18,20,29H,15-17,19H2,2-4H3;1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28);2-3H2,1H3;(H,6,7).
What are the key properties of 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 1568.64 g/mol, XLogP of 17.34, 31 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159342072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).