(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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde

C126H134F12N18O14 — CID 167644182

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde

(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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde (PubChem CID 167644182) has the molecular formula C126H134F12N18O14 and a molecular weight of 2352.55 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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde.

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167644182
• Molecular Formula: C126H134F12N18O14
• Molecular Weight: 2352.55 g/mol
• Exact Mass: 2351.01
• 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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde
• SMILES: C=CCC[C@@H](C)C(=O)CC[C@@]12CC(C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)cn5)cc(CC=C)c43)[C@@H]1C2.C=CCC[C@@H](C)C(=O)CC[C@@]12CC(C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.C=CCc1cc(-c2cnc(C)cn2)cc2c(C(C)=O)nn(CC(=O)O)c12.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.O=CC(F)(F)F
• InChI: InChI=1S/C42H45F3N6O4.C40H41F3N6O4.C23H29F3N2O2.C19H18N4O3.C2HF3O/c1-7-9-11-25(4)34(53)14-15-41-19-33(35(54)18-31-24(3)12-13-36(48-31)42(43,44)45)51(37(41)20-41)38(55)23-50-40-28(10-8-2)16-29(32-22-46-26(5)21-47-32)17-30(40)39(49-50)27(6)52;1-22-10-11-34(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;1-4-5-6-15(3)18(29)9-10-22-12-17(28-21(22)13-22)19(30)11-16-14(2)7-8-20(27-16)23(24,25)26;1-4-5-13-6-14(16-9-20-11(2)8-21-16)7-15-18(12(3)24)22-23(19(13)15)10-17(25)26;3-2(4,5)1-6/h7-8,12-13,16-17,21-22,25,33,37H,1-2,9-11,14-15,18-20,23H2,3-6H3;5,7,10-11,14-15,19-20,23,31,35H,6,8-9,12-13,16-18,21H2,1-4H3;4,7-8,15,17,21,28H,1,5-6,9-13H2,2-3H3;4,6-9H,1,5,10H2,2-3H3,(H,25,26);1H/b;7-5+;;;/t25-,33?,37-,41+;23-,31+,35-,39+;15-,17?,21-,22+;;/m111../s1
• InChIKey: PPKKSCLRHPDZAE-QQXCNZQYSA-N
• XLogP: 22.51
• TPSA: 430.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.55
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde?

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde (CID 167644182) 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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde.

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde?

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde is C=CCC[C@@H](C)C(=O)CC[C@@]12CC(C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)cn5)cc(CC=C)c43)[C@@H]1C2.C=CCC[C@@H](C)C(=O)CC[C@@]12CC(C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.C=CCc1cc(-c2cnc(C)cn2)cc2c(C(C)=O)nn(CC(=O)O)c12.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.O=CC(F)(F)F.

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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is PPKKSCLRHPDZAE-QQXCNZQYSA-N. The full InChI is InChI=1S/C42H45F3N6O4.C40H41F3N6O4.C23H29F3N2O2.C19H18N4O3.C2HF3O/c1-7-9-11-25(4)34(53)14-15-41-19-33(35(54)18-31-24(3)12-13-36(48-31)42(43,44)45)51(37(41)20-41)38(55)23-50-40-28(10-8-2)16-29(32-22-46-26(5)21-47-32)17-30(40)39(49-50)27(6)52;1-22-10-11-34(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;1-4-5-6-15(3)18(29)9-10-22-12-17(28-21(22)13-22)19(30)11-16-14(2)7-8-20(27-16)23(24,25)26;1-4-5-13-6-14(16-9-20-11(2)8-21-16)7-15-18(12(3)24)22-23(19(13)15)10-17(25)26;3-2(4,5)1-6/h7-8,12-13,16-17,21-22,25,33,37H,1-2,9-11,14-15,18-20,23H2,3-6H3;5,7,10-11,14-15,19-20,23,31,35H,6,8-9,12-13,16-18,21H2,1-4H3;4,7-8,15,17,21,28H,1,5-6,9-13H2,2-3H3;4,6-9H,1,5,10H2,2-3H3,(H,25,26);1H/b;7-5+;;;/t25-,33?,37-,41+;23-,31+,35-,39+;15-,17?,21-,22+;;/m111../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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde?

(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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 2352.55 g/mol, XLogP of 22.51, 37 rotatable bonds, 2 hydrogen bond donors, and 29 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;2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,5R)-2-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;(4R)-4-methyl-1-[(1R,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167644182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).