(E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C39H59FN8O7 — CID 175794061

About (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

(E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 175794061) has the molecular formula C39H59FN8O7 and a molecular weight of 770.95 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 175794061
• Molecular Formula: C39H59FN8O7
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.45
• IUPAC Name: (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)[C@H](C)CC(=O)N(C)C)C(C)C)C2)C(C)C.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C35H55FN8O3.C4H4O4/c1-10-44(25(4)5)34(46)28-19-27(36)13-14-30(28)47-33-32(37-23-38-39-33)42-17-15-35(20-42)21-43(22-35)29(24(2)3)12-11-16-41(9)26(6)18-31(45)40(7)8;5-3(6)1-2-4(7)8/h13-14,19,23-26,29H,10-12,15-18,20-22H2,1-9H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-,29-;/m1./s1
• InChIKey: LYIQYKVJRRLAMS-OZUCMEDASA-N
• XLogP: 4.50
• TPSA: 172.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 175794061) is (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)[C@H](C)CC(=O)N(C)C)C(C)C)C2)C(C)C.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is LYIQYKVJRRLAMS-OZUCMEDASA-N. The full InChI is InChI=1S/C35H55FN8O3.C4H4O4/c1-10-44(25(4)5)34(46)28-19-27(36)13-14-30(28)47-33-32(37-23-38-39-33)42-17-15-35(20-42)21-43(22-35)29(24(2)3)12-11-16-41(9)26(6)18-31(45)40(7)8;5-3(6)1-2-4(7)8/h13-14,19,23-26,29H,10-12,15-18,20-22H2,1-9H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-,29-;/m1./s1.

What are the key properties of (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

(E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 770.95 g/mol, XLogP of 4.50, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 175794061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).