3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

C105H169F6N25O6 — CID 164996369

About 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (PubChem CID 164996369) has the molecular formula C105H169F6N25O6 and a molecular weight of 1991.66 g/mol. Its IUPAC name is 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.

Molecular Properties

• Compound Name: 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
• PubChem CID: 164996369
• Molecular Formula: C105H169F6N25O6
• Molecular Weight: 1991.66 g/mol
• Exact Mass: 1990.36
• IUPAC Name: 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCC4CCCC(C(C)C)C43)NN2)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCCC4CCCC(C(C)C)C43)NN2)C[C@H]1C
• InChI: InChI=1S/C36H58F2N8O2.C35H56F2N8O2.C34H55F2N9O2/c1-6-30(47)43-17-22(5)44(18-21(43)4)34-26-16-28(38)32-31-27(37)14-9-15-29(31)45-19-24(41-42-45)12-7-10-23-11-8-13-25(20(2)3)33(23)46(35(26)39-32)36(48)40-34;1-6-29(46)42-16-21(5)43(17-20(42)4)33-25-15-27(37)31-30-26(36)11-8-12-28(30)44-18-23(40-41-44)14-13-22-9-7-10-24(19(2)3)32(22)45(34(25)38-31)35(47)39-33;1-6-28(46)42-13-14-43(20(4)16-42)32-23-15-25(36)30-29-24(35)10-8-11-26(29)44-18-21(39-40-44)17-41(5)27-12-7-9-22(19(2)3)31(27)45(33(23)37-30)34(47)38-32/h6,19-23,25-29,31-35,39,41-42H,1,7-18H2,2-5H3,(H,40,48);6,18-22,24-28,30-34,38,40-41H,1,7-17H2,2-5H3,(H,39,47);6,18-20,22-27,29-33,37,39-40H,1,7-17H2,2-5H3,(H,38,47)/t21-,22+,23?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?;20-,21+,22?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?;20-,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m110/s1
• InChIKey: PJOZLQSDMGLJGX-JHALBHIMSA-N
• XLogP: 10.89
• TPSA: 288.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.66
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?

The IUPAC name of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (CID 164996369) is 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.

What is the SMILES notation for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?

The canonical SMILES for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCC4CCCC(C(C)C)C43)NN2)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCCC4CCCC(C(C)C)C43)NN2)C[C@H]1C.

What is the InChIKey of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?

The InChIKey is PJOZLQSDMGLJGX-JHALBHIMSA-N. The full InChI is InChI=1S/C36H58F2N8O2.C35H56F2N8O2.C34H55F2N9O2/c1-6-30(47)43-17-22(5)44(18-21(43)4)34-26-16-28(38)32-31-27(37)14-9-15-29(31)45-19-24(41-42-45)12-7-10-23-11-8-13-25(20(2)3)33(23)46(35(26)39-32)36(48)40-34;1-6-29(46)42-16-21(5)43(17-20(42)4)33-25-15-27(37)31-30-26(36)11-8-12-28(30)44-18-23(40-41-44)14-13-22-9-7-10-24(19(2)3)32(22)45(34(25)38-31)35(47)39-33;1-6-28(46)42-13-14-43(20(4)16-42)32-23-15-25(36)30-29-24(35)10-8-11-26(29)44-18-21(39-40-44)17-41(5)27-12-7-9-22(19(2)3)31(27)45(33(23)37-30)34(47)38-32/h6,19-23,25-29,31-35,39,41-42H,1,7-18H2,2-5H3,(H,40,48);6,18-22,24-28,30-34,38,40-41H,1,7-17H2,2-5H3,(H,39,47);6,18-20,22-27,29-33,37,39-40H,1,7-17H2,2-5H3,(H,38,47)/t21-,22+,23?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?;20-,21+,22?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?;20-,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m110/s1.

What are the key properties of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?

3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one has a molecular weight of 1991.66 g/mol, XLogP of 10.89, 9 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one;24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is sourced from PubChem (CID 164996369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).