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

C30H33FN6O4 — CID 54596250

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCOCc1cc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C30H33FN6O4/c1-34-15-19(10-24(29(34)39)32-28-14-21(17-41-3)35(2)33-28)22-12-20(31)13-26(23(22)16-38)37-9-8-36-25-7-5-4-6-18(25)11-27(36)30(37)40/h10-15,38H,4-9,16-17H2,1-3H3,(H,32,33)
InChIKeyVRVHRIDEFGNCFP-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.65
Rot. Bonds7

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

2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596250) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596250
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCOCc1cc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C30H33FN6O4/c1-34-15-19(10-24(29(34)39)32-28-14-21(17-41-3)35(2)33-28)22-12-20(31)13-26(23(22)16-38)37-9-8-36-25-7-5-4-6-18(25)11-27(36)30(37)40/h10-15,38H,4-9,16-17H2,1-3H3,(H,32,33)
InChIKeyVRVHRIDEFGNCFP-UHFFFAOYSA-N
XLogP3.65
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596650
2-(3-(5-(5-acetyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 54596721
2-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54597105
10-[3-[5-[(1-Ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58043703
10-[3-[5-[(5-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58043992
2-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58044055
10-[5-Fluoro-2-(hydroxymethyl)-3-{1-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridin-3-yl}phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 67016278
2-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 67016295
2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
CID 164749387
10-fluoro-2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
CID 164749453
2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
CID 164749666
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596250) is 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is COCc1cc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is VRVHRIDEFGNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-34-15-19(10-24(29(34)39)32-28-14-21(17-41-3)35(2)33-28)22-12-20(31)13-26(23(22)16-38)37-9-8-36-25-7-5-4-6-18(25)11-27(36)30(37)40/h10-15,38H,4-9,16-17H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 560.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).