[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C52H67F2N7O7 — CID 166145242

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166145242) has the molecular formula C52H67F2N7O7 and a molecular weight of 940.15 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 166145242
• Molecular Formula: C52H67F2N7O7
• Molecular Weight: 940.15 g/mol
• Exact Mass: 939.51
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: C=CC(=O)N1CC(C(=O)N(C)C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)C(F)(F)C1
• InChI: InChI=1S/C52H67F2N7O7/c1-11-44(63)59-29-41(52(53,54)30-59)49(65)58(9)46(32(3)4)48(64)57-42(50(66)61-24-14-13-23-56-61)26-35-17-15-18-36(25-35)37-20-21-43-39(27-37)40(28-51(7,8)31-68-34(6)62)47(60(43)12-2)38-19-16-22-55-45(38)33(5)67-10/h11,15-22,25,27,32-33,41-42,46,56H,1,12-14,23-24,26,28-31H2,2-10H3,(H,57,64)
• InChIKey: WFUHYJMOXDHDQR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.15
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166145242) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is C=CC(=O)N1CC(C(=O)N(C)C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)C(F)(F)C1.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is WFUHYJMOXDHDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67F2N7O7/c1-11-44(63)59-29-41(52(53,54)30-59)49(65)58(9)46(32(3)4)48(64)57-42(50(66)61-24-14-13-23-56-61)26-35-17-15-18-36(25-35)37-20-21-43-39(27-37)40(28-51(7,8)31-68-34(6)62)47(60(43)12-2)38-19-16-22-55-45(38)33(5)67-10/h11,15-22,25,27,32-33,41-42,46,56H,1,12-14,23-24,26,28-31H2,2-10H3,(H,57,64).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 940.15 g/mol, XLogP of 7.15, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166145242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).