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

C31H34FN7O3 — CID 54596582

IUPAC2-[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
SMILESCN1CCn2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIInChI=1S/C31H34FN7O3/c1-35-7-10-39-22(17-35)15-29(34-39)33-25-11-20(16-36(2)30(25)41)23-13-21(32)14-27(24(23)18-40)38-9-8-37-26-6-4-3-5-19(26)12-28(37)31(38)42/h11-16,40H,3-10,17-18H2,1-2H3,(H,33,34)
InChIKeyVBNAOUZJOQGSAT-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.41
Rot. Bonds5

About 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

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 (PubChem CID 54596582) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54596582
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name2-[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
SMILESCN1CCn2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIInChI=1S/C31H34FN7O3/c1-35-7-10-39-22(17-35)15-29(34-39)33-25-11-20(16-36(2)30(25)41)23-13-21(32)14-27(24(23)18-40)38-9-8-37-26-6-4-3-5-19(26)12-28(37)31(38)42/h11-16,40H,3-10,17-18H2,1-2H3,(H,33,34)
InChIKeyVBNAOUZJOQGSAT-UHFFFAOYSA-N
XLogP3.41
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCn2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1.
What is the InChIKey of 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?
The InChIKey is VBNAOUZJOQGSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-35-7-10-39-22(17-35)15-29(34-39)33-25-11-20(16-36(2)30(25)41)23-13-21(32)14-27(24(23)18-40)38-9-8-37-26-6-4-3-5-19(26)12-28(37)31(38)42/h11-16,40H,3-10,17-18H2,1-2H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 571.66 g/mol, XLogP of 3.41, 5 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-[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 is sourced from PubChem (CID 54596582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).