(1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

C37H36F3N7O5 — CID 153306696

About (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

(1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 153306696) has the molecular formula C37H36F3N7O5 and a molecular weight of 715.73 g/mol. Its IUPAC name is (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
• PubChem CID: 153306696
• Molecular Formula: C37H36F3N7O5
• Molecular Weight: 715.73 g/mol
• Exact Mass: 715.27
• IUPAC Name: (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)OC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C37H36F3N7O5/c1-20-10-11-28(37(38,39)40)43-34(20)44-35(51)27-14-36-15-29(36)47(27)30(49)18-46-33-23(8-6-4-5-7-9-31(50)52-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-46)21(2)48/h4,6,10-13,16-17,27,29H,5,7-9,14-15,18-19H2,1-3H3,(H,43,44,51)/b6-4+/t27-,29+,36-/m0/s1
• InChIKey: RZUBTIPSWMNTFZ-ZOVZWXMHSA-N
• XLogP: 5.55
• TPSA: 149.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?

The IUPAC name of (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (CID 153306696) is (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.

What is the SMILES notation for (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?

The canonical SMILES for (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)OC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?

The InChIKey is RZUBTIPSWMNTFZ-ZOVZWXMHSA-N. The full InChI is InChI=1S/C37H36F3N7O5/c1-20-10-11-28(37(38,39)40)43-34(20)44-35(51)27-14-36-15-29(36)47(27)30(49)18-46-33-23(8-6-4-5-7-9-31(50)52-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-46)21(2)48/h4,6,10-13,16-17,27,29H,5,7-9,14-15,18-19H2,1-3H3,(H,43,44,51)/b6-4+/t27-,29+,36-/m0/s1.

What are the key properties of (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?

(1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 715.73 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 153306696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).