(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C107H109ClF6N16O9S3 — CID 161372843

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 161372843) has the molecular formula C107H109ClF6N16O9S3 and a molecular weight of 2008.79 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 161372843
• Molecular Formula: C107H109ClF6N16O9S3
• Molecular Weight: 2008.79 g/mol
• Exact Mass: 2006.73
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: C=C(O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c1.Cc1ccc(N2CCN(C(=O)Cc3csc(-n4nc(C)c(Cl)c4C)n3)CC2)cc1.O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cc3ncccn3n2)C1
• InChI: InChI=1S/C24H26N4O2S2.C22H22F2N2O3.C21H24ClN5OS.C20H17F3N4O2.C20H20FNO/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;1-22(23,24)17-3-2-4-18(14-17)25-9-11-26(12-10-25)21(27)8-6-16-5-7-19-20(13-16)29-15-28-19;1-14-4-6-18(7-5-14)25-8-10-26(11-9-25)19(28)12-17-13-29-21(23-17)27-16(3)20(22)15(2)24-27;21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16;1-15(23)5-4-6-17-14-22(20-8-3-2-7-19(17)20)13-16-9-11-18(21)12-10-16/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);2-8,13-14H,9-12,15H2,1H3;4-7,13H,8-12H2,1-3H3;1,3-4,6-7,9-11,14H,2,5,8,12H2;2-3,7-12,14,23H,1,4-6,13H2/b;8-6+;;;/t23-,32+;;;14-;/m1..1./s1
• InChIKey: VQROWRHUNOYECX-BVHUOGLMSA-N
• XLogP: 20.88
• TPSA: 257.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.79
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 161372843) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is C=C(O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c1.Cc1ccc(N2CCN(C(=O)Cc3csc(-n4nc(C)c(Cl)c4C)n3)CC2)cc1.O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cc3ncccn3n2)C1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is VQROWRHUNOYECX-BVHUOGLMSA-N. The full InChI is InChI=1S/C24H26N4O2S2.C22H22F2N2O3.C21H24ClN5OS.C20H17F3N4O2.C20H20FNO/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;1-22(23,24)17-3-2-4-18(14-17)25-9-11-26(12-10-25)21(27)8-6-16-5-7-19-20(13-16)29-15-28-19;1-14-4-6-18(7-5-14)25-8-10-26(11-9-25)19(28)12-17-13-29-21(23-17)27-16(3)20(22)15(2)24-27;21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16;1-15(23)5-4-6-17-14-22(20-8-3-2-7-19(17)20)13-16-9-11-18(21)12-10-16/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);2-8,13-14H,9-12,15H2,1H3;4-7,13H,8-12H2,1-3H3;1,3-4,6-7,9-11,14H,2,5,8,12H2;2-3,7-12,14,23H,1,4-6,13H2/b;8-6+;;;/t23-,32+;;;14-;/m1..1./s1.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 2008.79 g/mol, XLogP of 20.88, 26 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 161372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).