[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C44H59FN6O5 — CID 166144182

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166144182) has the molecular formula C44H59FN6O5 and a molecular weight of 770.99 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166144182
• Molecular Formula: C44H59FN6O5
• Molecular Weight: 770.99 g/mol
• Exact Mass: 770.45
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(N(C)C)C(C)(C)F)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C44H59FN6O5/c1-10-50-37-19-18-32(25-34(37)35(26-43(3,4)27-56-28-52)39(50)33-17-14-20-46-38(33)29(2)55-9)31-16-13-15-30(23-31)24-36(42(54)51-22-12-11-21-47-51)48-41(53)40(49(7)8)44(5,6)45/h13-20,23,25,28-29,36,40,47H,10-12,21-22,24,26-27H2,1-9H3,(H,48,53)
• InChIKey: RWBMZKPBVFWUST-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.99
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166144182) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(N(C)C)C(C)(C)F)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is RWBMZKPBVFWUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59FN6O5/c1-10-50-37-19-18-32(25-34(37)35(26-43(3,4)27-56-28-52)39(50)33-17-14-20-46-38(33)29(2)55-9)31-16-13-15-30(23-31)24-36(42(54)51-22-12-11-21-47-51)48-41(53)40(49(7)8)44(5,6)45/h13-20,23,25,28-29,36,40,47H,10-12,21-22,24,26-27H2,1-9H3,(H,48,53).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]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)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 770.99 g/mol, XLogP of 6.67, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166144182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).