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

C35H39F2N7O3 — CID 118893474

IUPAC2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5C=C6C(=O)C7=C(CCCC7)N6CC5)c4CO)cn(C)c3=O)nc2)CC1CF
InChIInChI=1S/C35H39F2N7O3/c1-40-9-10-42(19-25(40)16-36)24-7-8-33(38-17-24)39-29-13-22(18-41(2)35(29)47)27-14-23(37)15-31(28(27)21-45)43-11-12-44-30-6-4-3-5-26(30)34(46)32(44)20-43/h7-8,13-15,17-18,20,25,45H,3-6,9-12,16,19,21H2,1-2H3,(H,38,39)
InChIKeyKWVIAAXSHABBOK-UHFFFAOYSA-N
MW643.74 g/mol
LogP4.29
Rot. Bonds7

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

2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (PubChem CID 118893474) has the molecular formula C35H39F2N7O3 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.

Molecular Properties

Compound Name2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
PubChem CID118893474
Molecular FormulaC35H39F2N7O3
Molecular Weight643.74 g/mol
Exact Mass643.31
IUPAC Name2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5C=C6C(=O)C7=C(CCCC7)N6CC5)c4CO)cn(C)c3=O)nc2)CC1CF
InChIInChI=1S/C35H39F2N7O3/c1-40-9-10-42(19-25(40)16-36)24-7-8-33(38-17-24)39-29-13-22(18-41(2)35(29)47)27-14-23(37)15-31(28(27)21-45)43-11-12-44-30-6-4-3-5-26(30)34(46)32(44)20-43/h7-8,13-15,17-18,20,25,45H,3-6,9-12,16,19,21H2,1-2H3,(H,38,39)
InChIKeyKWVIAAXSHABBOK-UHFFFAOYSA-N
XLogP4.29
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The IUPAC name of 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (CID 118893474) is 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.
What is the SMILES notation for 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The canonical SMILES for 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5C=C6C(=O)C7=C(CCCC7)N6CC5)c4CO)cn(C)c3=O)nc2)CC1CF.
What is the InChIKey of 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The InChIKey is KWVIAAXSHABBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O3/c1-40-9-10-42(19-25(40)16-36)24-7-8-33(38-17-24)39-29-13-22(18-41(2)35(29)47)27-14-23(37)15-31(28(27)21-45)43-11-12-44-30-6-4-3-5-26(30)34(46)32(44)20-43/h7-8,13-15,17-18,20,25,45H,3-6,9-12,16,19,21H2,1-2H3,(H,38,39).
What are the key properties of 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one has a molecular weight of 643.74 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is sourced from PubChem (CID 118893474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).