trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide

C50H58F2N8O5S — CID 176722676

About trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide (PubChem CID 176722676) has the molecular formula C50H58F2N8O5S and a molecular weight of 921.13 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 176722676
• Molecular Formula: C50H58F2N8O5S
• Molecular Weight: 921.13 g/mol
• Exact Mass: 920.42
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CC(F)(F)C4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H58F2N8O5S/c1-29(64-5)43-37(20-33(25-53-43)58-16-14-57(4)15-17-58)45-38-24-49(2,3)28-65-48(63)39-12-9-13-60(56-39)47(62)40(55-46(61)36-21-34(36)30-10-7-6-8-11-30)22-42-54-41(26-66-42)31-18-32-23-50(51,52)27-59(45)44(32)35(38)19-31/h6-8,10-11,18-20,25-26,29,34,36,39-40,56H,9,12-17,21-24,27-28H2,1-5H3,(H,55,61)/t29-,34+,36-,39-,40-/m0/s1
• InChIKey: FEVWUFIDDUXWQY-RKZRABABSA-N
• XLogP: 6.93
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.13
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide (CID 176722676) is trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CC(F)(F)C4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is FEVWUFIDDUXWQY-RKZRABABSA-N. The full InChI is InChI=1S/C50H58F2N8O5S/c1-29(64-5)43-37(20-33(25-53-43)58-16-14-57(4)15-17-58)45-38-24-49(2,3)28-65-48(63)39-12-9-13-60(56-39)47(62)40(55-46(61)36-21-34(36)30-10-7-6-8-11-30)22-42-54-41(26-66-42)31-18-32-23-50(51,52)27-59(45)44(32)35(38)19-31/h6-8,10-11,18-20,25-26,29,34,36,39-40,56H,9,12-17,21-24,27-28H2,1-5H3,(H,55,61)/t29-,34+,36-,39-,40-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 921.13 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,13S)-23,23-difluoro-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]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 176722676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).