(5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide

C41H47F3N8O4 — CID 170089274

About (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide

(5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide (PubChem CID 170089274) has the molecular formula C41H47F3N8O4 and a molecular weight of 772.87 g/mol. Its IUPAC name is (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide
• PubChem CID: 170089274
• Molecular Formula: C41H47F3N8O4
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.37
• IUPAC Name: (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCC/C=C/CC[C@H](C)C(=O)N(C)C[C@]1(C)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
• InChI: InChI=1S/C41H47F3N8O4/c1-24-14-15-33(41(42,43)44)47-37(24)48-38(55)32-18-40(5)22-50(6)39(56)25(2)12-10-8-7-9-11-13-28-16-29(30-19-45-27(4)46-20-30)17-31-35(26(3)53)49-52(36(28)31)21-34(54)51(32)23-40/h7-8,14-17,19-20,25,32H,9-13,18,21-23H2,1-6H3,(H,47,48,55)/b8-7+/t25-,32-,40-/m0/s1
• InChIKey: SQZOJFAFFDGYSB-RNSXJHQASA-N
• XLogP: 6.74
• TPSA: 143.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	6.74
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 (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide?

The IUPAC name of (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide (CID 170089274) is (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide.

What is the SMILES notation for (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide?

The canonical SMILES for (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCC/C=C/CC[C@H](C)C(=O)N(C)C[C@]1(C)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.

What is the InChIKey of (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide?

The InChIKey is SQZOJFAFFDGYSB-RNSXJHQASA-N. The full InChI is InChI=1S/C41H47F3N8O4/c1-24-14-15-33(41(42,43)44)47-37(24)48-38(55)32-18-40(5)22-50(6)39(56)25(2)12-10-8-7-9-11-13-28-16-29(30-19-45-27(4)46-20-30)17-31-35(26(3)53)49-52(36(28)31)21-34(54)51(32)23-40/h7-8,14-17,19-20,25,32H,9-13,18,21-23H2,1-6H3,(H,47,48,55)/b8-7+/t25-,32-,40-/m0/s1.

What are the key properties of (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide?

(5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide has a molecular weight of 772.87 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S,11S,14E)-24-acetyl-7,9,11-trimethyl-21-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,25-tetrazatetracyclo[17.6.1.14,7.023,26]heptacosa-14,19(26),20,22,24-pentaene-5-carboxamide is sourced from PubChem (CID 170089274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).