10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one

C32H37FN8O4 — CID 166175767

IUPAC10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2ccnc(N3C=CN4C5CCCCC5C(F)C4C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C32H37FN8O4/c1-37-14-19(12-25(31(37)43)35-27-13-20-15-38(21-17-45-18-21)8-11-41(20)36-27)22-6-7-34-30(24(22)16-42)40-10-9-39-26-5-3-2-4-23(26)28(33)29(39)32(40)44/h6-7,9-10,12-14,21,23,26,28-29,42H,2-5,8,11,15-18H2,1H3,(H,35,36)
InChIKeyLMXBDNHBLSXIBK-UHFFFAOYSA-N
MW616.70 g/mol
LogP2.49
Rot. Bonds6

About 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one

10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one (PubChem CID 166175767) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one
PubChem CID166175767
Molecular FormulaC32H37FN8O4
Molecular Weight616.70 g/mol
Exact Mass616.29
IUPAC Name10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2ccnc(N3C=CN4C5CCCCC5C(F)C4C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C32H37FN8O4/c1-37-14-19(12-25(31(37)43)35-27-13-20-15-38(21-17-45-18-21)8-11-41(20)36-27)22-6-7-34-30(24(22)16-42)40-10-9-39-26-5-3-2-4-23(26)28(33)29(39)32(40)44/h6-7,9-10,12-14,21,23,26,28-29,42H,2-5,8,11,15-18H2,1H3,(H,35,36)
InChIKeyLMXBDNHBLSXIBK-UHFFFAOYSA-N
XLogP2.49
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one (CID 166175767) is 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2ccnc(N3C=CN4C5CCCCC5C(F)C4C3=O)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one?
The InChIKey is LMXBDNHBLSXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-37-14-19(12-25(31(37)43)35-27-13-20-15-38(21-17-45-18-21)8-11-41(20)36-27)22-6-7-34-30(24(22)16-42)40-10-9-39-26-5-3-2-4-23(26)28(33)29(39)32(40)44/h6-7,9-10,12-14,21,23,26,28-29,42H,2-5,8,11,15-18H2,1H3,(H,35,36).
What are the key properties of 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one?
10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one has a molecular weight of 616.70 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5a,6,7,8,9,9a,10,10a-octahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 166175767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).