2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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

C32H35F2N7O3 — CID 54597178

IUPAC2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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
SMILESCn1nc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc1CN1CC(F)(F)C1
InChIInChI=1S/C32H35F2N7O3/c1-37-15-21(12-25(30(37)43)35-29-14-22(38(2)36-29)16-39-18-32(33,34)19-39)23-7-5-9-27(24(23)17-42)41-11-10-40-26-8-4-3-6-20(26)13-28(40)31(41)44/h5,7,9,12-15,42H,3-4,6,8,10-11,16-19H2,1-2H3,(H,35,36)
InChIKeyVUNOGIIGHGMWLT-UHFFFAOYSA-N
MW603.67 g/mol
LogP3.81
Rot. Bonds7

About 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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

2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 (PubChem CID 54597178) has the molecular formula C32H35F2N7O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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.

Molecular Properties

Compound Name2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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
PubChem CID54597178
Molecular FormulaC32H35F2N7O3
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Name2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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
SMILESCn1nc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc1CN1CC(F)(F)C1
InChIInChI=1S/C32H35F2N7O3/c1-37-15-21(12-25(30(37)43)35-29-14-22(38(2)36-29)16-39-18-32(33,34)19-39)23-7-5-9-27(24(23)17-42)41-11-10-40-26-8-4-3-6-20(26)13-28(40)31(41)44/h5,7,9,12-15,42H,3-4,6,8,10-11,16-19H2,1-2H3,(H,35,36)
InChIKeyVUNOGIIGHGMWLT-UHFFFAOYSA-N
XLogP3.81
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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?
The IUPAC name of 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 54597178) is 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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.
What is the SMILES notation for 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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?
The canonical SMILES for 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 is Cn1nc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc1CN1CC(F)(F)C1.
What is the InChIKey of 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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?
The InChIKey is VUNOGIIGHGMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O3/c1-37-15-21(12-25(30(37)43)35-29-14-22(38(2)36-29)16-39-18-32(33,34)19-39)23-7-5-9-27(24(23)17-42)41-11-10-40-26-8-4-3-6-20(26)13-28(40)31(41)44/h5,7,9,12-15,42H,3-4,6,8,10-11,16-19H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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?
2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 has a molecular weight of 603.67 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-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 is sourced from PubChem (CID 54597178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).