2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H28F2N8O3S — CID 164773287

About 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164773287) has the molecular formula C32H28F2N8O3S and a molecular weight of 642.69 g/mol. Its IUPAC name is 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164773287
• Molecular Formula: C32H28F2N8O3S
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.20
• IUPAC Name: 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CSc2ccnc(C(C)C)c2-3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H28F2N8O3S/c1-4-25(44)41-13-12-40(15-18(41)8-10-35)30-19-14-21(34)28-26-20(33)6-5-7-22(26)37-24(43)16-46-23-9-11-36-27(17(2)3)29(23)42(31(19)38-28)32(45)39-30/h4-7,9,11,14,17-18H,1,8,12-13,15-16H2,2-3H3,(H,37,43)/t18-/m0/s1
• InChIKey: MNCTUOJXPGQLKC-SFHVURJKSA-N
• XLogP: 4.41
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	4.41
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-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164773287) is 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CSc2ccnc(C(C)C)c2-3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is MNCTUOJXPGQLKC-SFHVURJKSA-N. The full InChI is InChI=1S/C32H28F2N8O3S/c1-4-25(44)41-13-12-40(15-18(41)8-10-35)30-19-14-21(34)28-26-20(33)6-5-7-22(26)37-24(43)16-46-23-9-11-36-27(17(2)3)29(23)42(31(19)38-28)32(45)39-30/h4-7,9,11,14,17-18H,1,8,12-13,15-16H2,2-3H3,(H,37,43)/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 642.69 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(16,19-difluoro-10,24-dioxo-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164773287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).