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

C38H40FN9O4 — CID 86684136

IUPAC[4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c3ncnn3c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H40FN9O4/c1-24(49)52-22-31-30(16-27(39)17-34(31)47-13-12-46-33-5-3-2-4-25(33)15-35(46)38(47)50)26-14-32(37-41-23-42-48(37)19-26)43-36-7-6-28(18-40-36)44-8-10-45(11-9-44)29-20-51-21-29/h6-7,14-19,23,29H,2-5,8-13,20-22H2,1H3,(H,40,43)
InChIKeyPOMHHNDSDMJSMD-UHFFFAOYSA-N
MW705.80 g/mol
LogP4.60
Rot. Bonds8

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

[4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 86684136) has the molecular formula C38H40FN9O4 and a molecular weight of 705.80 g/mol. Its IUPAC name is [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-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-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID86684136
Molecular FormulaC38H40FN9O4
Molecular Weight705.80 g/mol
Exact Mass705.32
IUPAC Name[4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c3ncnn3c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H40FN9O4/c1-24(49)52-22-31-30(16-27(39)17-34(31)47-13-12-46-33-5-3-2-4-25(33)15-35(46)38(47)50)26-14-32(37-41-23-42-48(37)19-26)43-36-7-6-28(18-40-36)44-8-10-45(11-9-44)29-20-51-21-29/h6-7,14-19,23,29H,2-5,8-13,20-22H2,1H3,(H,40,43)
InChIKeyPOMHHNDSDMJSMD-UHFFFAOYSA-N
XLogP4.60
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-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-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 86684136) is [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-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-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-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-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-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(N4CCN(C5COC5)CC4)cn3)c3ncnn3c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is POMHHNDSDMJSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN9O4/c1-24(49)52-22-31-30(16-27(39)17-34(31)47-13-12-46-33-5-3-2-4-25(33)15-35(46)38(47)50)26-14-32(37-41-23-42-48(37)19-26)43-36-7-6-28(18-40-36)44-8-10-45(11-9-44)29-20-51-21-29/h6-7,14-19,23,29H,2-5,8-13,20-22H2,1H3,(H,40,43).
What are the key properties of [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 705.80 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86684136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).