2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H30F2N8O3S — CID 164773223

About 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164773223) has the molecular formula C33H30F2N8O3S and a molecular weight of 656.72 g/mol. Its IUPAC name is 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164773223
• Molecular Formula: C33H30F2N8O3S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.21
• IUPAC Name: 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CCSc2ccnc(C(C)C)c2-3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H30F2N8O3S/c1-4-26(45)42-14-13-41(17-19(42)8-11-36)31-20-16-22(35)29-27-21(34)6-5-7-23(27)38-25(44)10-15-47-24-9-12-37-28(18(2)3)30(24)43(32(20)39-29)33(46)40-31/h4-7,9,12,16,18-19H,1,8,10,13-15,17H2,2-3H3,(H,38,44)/t19-/m0/s1
• InChIKey: GYFQHGQRCWXUKZ-IBGZPJMESA-N
• XLogP: 4.80
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164773223) is 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CCSc2ccnc(C(C)C)c2-3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is GYFQHGQRCWXUKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C33H30F2N8O3S/c1-4-26(45)42-14-13-41(17-19(42)8-11-36)31-20-16-22(35)29-27-21(34)6-5-7-23(27)38-25(44)10-15-47-24-9-12-37-28(18(2)3)30(24)43(32(20)39-29)33(46)40-31/h4-7,9,12,16,18-19H,1,8,10,13-15,17H2,2-3H3,(H,38,44)/t19-/m0/s1.

What are the key properties of 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 656.72 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164773223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).