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

C37H38F3N7O4 — CID 153306722

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

(1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 153306722) has the molecular formula C37H38F3N7O4 and a molecular weight of 701.75 g/mol. Its IUPAC name is (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide
• PubChem CID: 153306722
• Molecular Formula: C37H38F3N7O4
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.29
• IUPAC Name: (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCC/C=C/COC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C37H38F3N7O4/c1-21-10-11-29(37(38,39)40)43-34(21)44-35(50)28-15-36-16-30(36)47(28)31(49)19-46-33-24(9-7-5-4-6-8-12-51-20-36)13-25(26-17-41-23(3)42-18-26)14-27(33)32(45-46)22(2)48/h6,8,10-11,13-14,17-18,28,30H,4-5,7,9,12,15-16,19-20H2,1-3H3,(H,43,44,50)/b8-6+/t28-,30+,36-/m0/s1
• InChIKey: BQRGIOKOIFTWDS-FIMGDJTESA-N
• XLogP: 6.02
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide (CID 153306722) is (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide.

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

The canonical SMILES for (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCC/C=C/COC[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,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide?

The InChIKey is BQRGIOKOIFTWDS-FIMGDJTESA-N. The full InChI is InChI=1S/C37H38F3N7O4/c1-21-10-11-29(37(38,39)40)43-34(21)44-35(50)28-15-36-16-30(36)47(28)31(49)19-46-33-24(9-7-5-4-6-8-12-51-20-36)13-25(26-17-41-23(3)42-18-26)14-27(33)32(45-46)22(2)48/h6,8,10-11,13-14,17-18,28,30H,4-5,7,9,12,15-16,19-20H2,1-3H3,(H,43,44,50)/b8-6+/t28-,30+,36-/m0/s1.

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

(1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 701.75 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 153306722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).