2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

C28H28FN7O3 — CID 164749678

IUPAC2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCCn1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C28H28FN7O3/c1-3-34-15-18(13-31-34)32-22-12-17(14-33(2)27(22)38)19-8-9-30-26(21(19)16-37)36-11-10-35-23-7-5-4-6-20(23)24(29)25(35)28(36)39/h8-15,32,37H,3-7,16H2,1-2H3
InChIKeyLYZVJSOIOPZKHD-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (PubChem CID 164749678) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
PubChem CID164749678
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCCn1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C28H28FN7O3/c1-3-34-15-18(13-31-34)32-22-12-17(14-33(2)27(22)38)19-8-9-30-26(21(19)16-37)36-11-10-35-23-7-5-4-6-20(23)24(29)25(35)28(36)39/h8-15,32,37H,3-7,16H2,1-2H3
InChIKeyLYZVJSOIOPZKHD-UHFFFAOYSA-N
XLogP3.32
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (CID 164749678) is 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is CCn1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)cn1.
What is the InChIKey of 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The InChIKey is LYZVJSOIOPZKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-3-34-15-18(13-31-34)32-22-12-17(14-33(2)27(22)38)19-8-9-30-26(21(19)16-37)36-11-10-35-23-7-5-4-6-20(23)24(29)25(35)28(36)39/h8-15,32,37H,3-7,16H2,1-2H3.
What are the key properties of 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one has a molecular weight of 529.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(1-ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 164749678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).