N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

C45H55F3N8O5S — CID 176804313

About N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 176804313) has the molecular formula C45H55F3N8O5S and a molecular weight of 877.05 g/mol. Its IUPAC name is N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 176804313
• Molecular Formula: C45H55F3N8O5S
• Molecular Weight: 877.05 g/mol
• Exact Mass: 876.40
• IUPAC Name: N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: COC(C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C45H55F3N8O5S/c1-24-13-30(24)41(57)51-34-18-37-50-35(21-62-37)26-7-8-36-31(16-26)33(19-44(3,4)23-61-43(59)39-27-14-28(15-27)56(52-39)42(34)58)40(55(36)22-45(46,47)48)32-17-29(20-49-38(32)25(2)60-6)54-11-9-53(5)10-12-54/h7-8,16-17,20-21,24-25,27-28,30,34,39,52H,9-15,18-19,22-23H2,1-6H3,(H,51,57)
• InChIKey: BUXVVVWNGDHAEL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (CID 176804313) is N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is COC(C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is BUXVVVWNGDHAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N8O5S/c1-24-13-30(24)41(57)51-34-18-37-50-35(21-62-37)26-7-8-36-31(16-26)33(19-44(3,4)23-61-43(59)39-27-14-28(15-27)56(52-39)42(34)58)40(55(36)22-45(46,47)48)32-17-29(20-49-38(32)25(2)60-6)54-11-9-53(5)10-12-54/h7-8,16-17,20-21,24-25,27-28,30,34,39,52H,9-15,18-19,22-23H2,1-6H3,(H,51,57).

What are the key properties of N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 877.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).