[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C39H43FN6O5 — CID 86661256

About [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 86661256) has the molecular formula C39H43FN6O5 and a molecular weight of 694.81 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
• PubChem CID: 86661256
• Molecular Formula: C39H43FN6O5
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.33
• IUPAC Name: [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
• InChI: InChI=1S/C39H43FN6O5/c1-24(47)51-23-32-31(17-29(40)18-35(32)46-14-13-45-34-6-4-3-5-26(34)16-36(45)39(46)49)28-15-33(38(48)43(2)20-28)42-37-8-7-27(19-41-37)25-9-11-44(12-10-25)30-21-50-22-30/h7-8,15-20,25,30H,3-6,9-14,21-23H2,1-2H3,(H,41,42)
• InChIKey: ADALTNVHQRCUOQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 86661256) is [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

What is the SMILES notation for [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The canonical SMILES for [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.

What is the InChIKey of [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The InChIKey is ADALTNVHQRCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN6O5/c1-24(47)51-23-32-31(17-29(40)18-35(32)46-14-13-45-34-6-4-3-5-26(34)16-36(45)39(46)49)28-15-33(38(48)43(2)20-28)42-37-8-7-27(19-41-37)25-9-11-44(12-10-25)30-21-50-22-30/h7-8,15-20,25,30H,3-6,9-14,21-23H2,1-2H3,(H,41,42).

What are the key properties of [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 694.81 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86661256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).