[3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C51H65F2N7O7 — CID 166115443

About [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166115443) has the molecular formula C51H65F2N7O7 and a molecular weight of 926.12 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166115443
• Molecular Formula: C51H65F2N7O7
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.49
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC(C(=O)N2CCCCN2)C(F)(F)c2cccc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(C)C)C1
• InChI: InChI=1S/C51H65F2N7O7/c1-10-42(62)58-25-21-36(29-58)48(64)57(8)44(32(3)4)47(63)56-46(49(65)60-24-13-12-23-55-60)51(52,53)37-17-14-16-34(26-37)35-19-20-41-39(27-35)40(28-50(6,7)30-67-31-61)45(59(41)11-2)38-18-15-22-54-43(38)33(5)66-9/h10,14-20,22,26-27,31-33,36,44,46,55H,1,11-13,21,23-25,28-30H2,2-9H3,(H,56,63)
• InChIKey: YGGPVZIFMJVKCG-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166115443) is [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

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

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC(C(=O)N2CCCCN2)C(F)(F)c2cccc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(C)C)C1.

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

The InChIKey is YGGPVZIFMJVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65F2N7O7/c1-10-42(62)58-25-21-36(29-58)48(64)57(8)44(32(3)4)47(63)56-46(49(65)60-24-13-12-23-55-60)51(52,53)37-17-14-16-34(26-37)35-19-20-41-39(27-35)40(28-50(6,7)30-67-31-61)45(59(41)11-2)38-18-15-22-54-43(38)33(5)66-9/h10,14-20,22,26-27,31-33,36,44,46,55H,1,11-13,21,23-25,28-30H2,2-9H3,(H,56,63).

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

[3-[5-[3-[3-(diazinan-1-yl)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 926.12 g/mol, XLogP of 7.06, 19 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)-1,1-difluoro-2-[[3-methyl-2-[methyl-(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166115443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).