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

C40H41F3N6O4 — CID 167644183

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

(1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (PubChem CID 167644183) has the molecular formula C40H41F3N6O4 and a molecular weight of 726.80 g/mol. Its IUPAC name is (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

Molecular Properties

• Compound Name: (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• PubChem CID: 167644183
• Molecular Formula: C40H41F3N6O4
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.31
• IUPAC Name: (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)cn4)cc13)C/C=C/CC[C@@H](C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C40H41F3N6O4/c1-22-10-11-34(40(41,42)43)46-29(22)16-33(52)31-17-39-13-12-32(51)23(2)8-6-5-7-9-26-14-27(30-20-44-24(3)19-45-30)15-28-37(25(4)50)47-48(38(26)28)21-36(53)49(31)35(39)18-39/h5,7,10-11,14-15,19-20,23,31,35H,6,8-9,12-13,16-18,21H2,1-4H3/b7-5+/t23-,31+,35-,39+/m1/s1
• InChIKey: SVDXULYHSIMAQH-IBTRSACQSA-N
• XLogP: 6.78
• TPSA: 128.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
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 (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The IUPAC name of (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (CID 167644183) is (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

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

The canonical SMILES for (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)cn4)cc13)C/C=C/CC[C@@H](C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

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

The InChIKey is SVDXULYHSIMAQH-IBTRSACQSA-N. The full InChI is InChI=1S/C40H41F3N6O4/c1-22-10-11-34(40(41,42)43)46-29(22)16-33(52)31-17-39-13-12-32(51)23(2)8-6-5-7-9-26-14-27(30-20-44-24(3)19-45-30)15-28-37(25(4)50)47-48(38(26)28)21-36(53)49(31)35(39)18-39/h5,7,10-11,14-15,19-20,23,31,35H,6,8-9,12-13,16-18,21H2,1-4H3/b7-5+/t23-,31+,35-,39+/m1/s1.

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

(1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione has a molecular weight of 726.80 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is sourced from PubChem (CID 167644183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).