2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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

C33H36FN7O4 — CID 54597029

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C33H36FN7O4/c1-37-15-21(10-27(32(37)43)35-31-14-23-16-38(24-18-45-19-24)6-9-41(23)36-31)25-12-22(34)13-29(26(25)17-42)40-8-7-39-28-5-3-2-4-20(28)11-30(39)33(40)44/h10-15,24,42H,2-9,16-19H2,1H3,(H,35,36)
InChIKeyXTLWWMSPVXRTFJ-UHFFFAOYSA-N
MW613.69 g/mol
LogP3.18
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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-(oxetan-3-yl)-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 54597029) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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-(oxetan-3-yl)-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 CID54597029
Molecular FormulaC33H36FN7O4
Molecular Weight613.69 g/mol
Exact Mass613.28
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C33H36FN7O4/c1-37-15-21(10-27(32(37)43)35-31-14-23-16-38(24-18-45-19-24)6-9-41(23)36-31)25-12-22(34)13-29(26(25)17-42)40-8-7-39-28-5-3-2-4-20(28)11-30(39)33(40)44/h10-15,24,42H,2-9,16-19H2,1H3,(H,35,36)
InChIKeyXTLWWMSPVXRTFJ-UHFFFAOYSA-N
XLogP3.18
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-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 54597029) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-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 Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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 XTLWWMSPVXRTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-37-15-21(10-27(32(37)43)35-31-14-23-16-38(24-18-45-19-24)6-9-41(23)36-31)25-12-22(34)13-29(26(25)17-42)40-8-7-39-28-5-3-2-4-20(28)11-30(39)33(40)44/h10-15,24,42H,2-9,16-19H2,1H3,(H,35,36).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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-(oxetan-3-yl)-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 613.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-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 54597029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).