[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

C51H67F2N7O8 — CID 166115485

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 166115485) has the molecular formula C51H67F2N7O8 and a molecular weight of 944.13 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 166115485
• Molecular Formula: C51H67F2N7O8
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.50
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2C(C)OC(F)F)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C44H56F2N6O7.C7H11NO/c1-8-51-37-14-13-30(22-34(37)35(23-44(5,6)24-58-26-54)40(51)33-12-11-15-47-38(33)28(4)59-43(45)46)31-18-29(19-32(55)21-31)20-36(42(57)52-17-10-9-16-48-52)49-41(56)39(27(2)3)50(7)25-53;1-2-7(9)8-5-3-4-6-8/h11-15,18-19,21-22,25-28,36,39,43,48,55H,8-10,16-17,20,23-24H2,1-7H3,(H,49,56);2H,1,3-6H2
• InChIKey: FLYZIMDXNQYHFI-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 166115485) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2C(C)OC(F)F)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is FLYZIMDXNQYHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N6O7.C7H11NO/c1-8-51-37-14-13-30(22-34(37)35(23-44(5,6)24-58-26-54)40(51)33-12-11-15-47-38(33)28(4)59-43(45)46)31-18-29(19-32(55)21-31)20-36(42(57)52-17-10-9-16-48-52)49-41(56)39(27(2)3)50(7)25-53;1-2-7(9)8-5-3-4-6-8/h11-15,18-19,21-22,25-28,36,39,43,48,55H,8-10,16-17,20,23-24H2,1-7H3,(H,49,56);2H,1,3-6H2.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 944.13 g/mol, XLogP of 7.20, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 166115485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).