22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one

C32H33F2N7O2S — CID 167069855

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one (PubChem CID 167069855) has the molecular formula C32H33F2N7O2S and a molecular weight of 617.73 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one
• PubChem CID: 167069855
• Molecular Formula: C32H33F2N7O2S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.24
• IUPAC Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2SCCNc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C32H33F2N7O2S/c1-6-25(42)39-15-19(5)40(16-18(39)4)30-20-14-22(34)28-26-21(33)8-7-9-24(26)44-13-12-35-23-10-11-36-27(17(2)3)29(23)41(31(20)37-28)32(43)38-30/h6-11,14,17-19,35H,1,12-13,15-16H2,2-5H3/t18-,19+/m1/s1
• InChIKey: ARNZUHXWGVJNTC-MOPGFXCFSA-N
• XLogP: 5.37
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one?

The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one (CID 167069855) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one.

What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one?

The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2SCCNc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one?

The InChIKey is ARNZUHXWGVJNTC-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H33F2N7O2S/c1-6-25(42)39-15-19(5)40(16-18(39)4)30-20-14-22(34)28-26-21(33)8-7-9-24(26)44-13-12-35-23-10-11-36-27(17(2)3)29(23)41(31(20)37-28)32(43)38-30/h6-11,14,17-19,35H,1,12-13,15-16H2,2-5H3/t18-,19+/m1/s1.

What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one?

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one has a molecular weight of 617.73 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one is sourced from PubChem (CID 167069855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).