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

C30H32FN7O3 — CID 123695983

IUPAC2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)cc(Nc2cc(C3CNC3)[nH]n2)c1=O
InChIInChI=1S/C30H32FN7O3/c1-36-14-17(8-24(30(36)41)33-28-11-23(34-35-28)18-12-32-13-18)21-9-19(31)10-26(22(21)16-39)37-6-7-38-25-5-3-2-4-20(25)29(40)27(38)15-37/h8-11,14-15,18,32,39H,2-7,12-13,16H2,1H3,(H2,33,34,35)
InChIKeyFNCDMGAFFFLZKB-UHFFFAOYSA-N
MW557.63 g/mol
LogP3.21
Rot. Bonds6

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

2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (PubChem CID 123695983) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
PubChem CID123695983
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)cc(Nc2cc(C3CNC3)[nH]n2)c1=O
InChIInChI=1S/C30H32FN7O3/c1-36-14-17(8-24(30(36)41)33-28-11-23(34-35-28)18-12-32-13-18)21-9-19(31)10-26(22(21)16-39)37-6-7-38-25-5-3-2-4-20(25)29(40)27(38)15-37/h8-11,14-15,18,32,39H,2-7,12-13,16H2,1H3,(H2,33,34,35)
InChIKeyFNCDMGAFFFLZKB-UHFFFAOYSA-N
XLogP3.21
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123721253
2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123757963
[2-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
CID 67016583
(12Z)-2-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
CID 118423149
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596582
(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
CID 118910838
2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54597106
[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684205
2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one
CID 123392510
2-[3-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 129047917
N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]amino]ethyl]prop-2-enamide
CID 118116397

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (CID 123695983) is 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.
What is the SMILES notation for 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The canonical SMILES for 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is Cn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)cc(Nc2cc(C3CNC3)[nH]n2)c1=O.
What is the InChIKey of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The InChIKey is FNCDMGAFFFLZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-36-14-17(8-24(30(36)41)33-28-11-23(34-35-28)18-12-32-13-18)21-9-19(31)10-26(22(21)16-39)37-6-7-38-25-5-3-2-4-20(25)29(40)27(38)15-37/h8-11,14-15,18,32,39H,2-7,12-13,16H2,1H3,(H2,33,34,35).
What are the key properties of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one has a molecular weight of 557.63 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is sourced from PubChem (CID 123695983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).