2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide

C45H56F2N8O5S — CID 176722684

About 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide

2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide (PubChem CID 176722684) has the molecular formula C45H56F2N8O5S and a molecular weight of 859.06 g/mol. Its IUPAC name is 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 176722684
• Molecular Formula: C45H56F2N8O5S
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.41
• IUPAC Name: 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1(C)CC1(F)F)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C45H56F2N8O5S/c1-26(59-6)37-31(19-29(22-48-37)53-15-13-52(5)14-16-53)39-32-21-43(2,3)25-60-41(57)33-10-8-12-55(51-33)40(56)34(50-42(58)44(4)24-45(44,46)47)20-36-49-35(23-61-36)28-17-27-9-7-11-54(39)38(27)30(32)18-28/h17-19,22-23,26,33-34,51H,7-16,20-21,24-25H2,1-6H3,(H,50,58)/t26-,33-,34-,44?/m0/s1
• InChIKey: VGLATRLNFLFZKI-PWLVQGIHSA-N
• XLogP: 5.93
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide (CID 176722684) is 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1(C)CC1(F)F)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is VGLATRLNFLFZKI-PWLVQGIHSA-N. The full InChI is InChI=1S/C45H56F2N8O5S/c1-26(59-6)37-31(19-29(22-48-37)53-15-13-52(5)14-16-53)39-32-21-43(2,3)25-60-41(57)33-10-8-12-55(51-33)40(56)34(50-42(58)44(4)24-45(44,46)47)20-36-49-35(23-61-36)28-17-27-9-7-11-54(39)38(27)30(32)18-28/h17-19,22-23,26,33-34,51H,7-16,20-21,24-25H2,1-6H3,(H,50,58)/t26-,33-,34-,44?/m0/s1.

What are the key properties of 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide?

2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 859.06 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176722684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).