(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C21H26FN5O2 — CID 56851850

IUPAC(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C21H26FN5O2/c1-3-14(2)19-21(29)26-9-8-25(13-18(26)20(28)24-19)11-15-10-23-27(12-15)17-6-4-16(22)5-7-17/h4-7,10,12,14,18-19H,3,8-9,11,13H2,1-2H3,(H,24,28)/t14-,18+,19-/m0/s1
InChIKeyHUCKUSSETVTAAZ-KYNGSXCRSA-N
MW399.47 g/mol
LogP1.57
Rot. Bonds5

About (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56851850) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56851850
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C21H26FN5O2/c1-3-14(2)19-21(29)26-9-8-25(13-18(26)20(28)24-19)11-15-10-23-27(12-15)17-6-4-16(22)5-7-17/h4-7,10,12,14,18-19H,3,8-9,11,13H2,1-2H3,(H,24,28)/t14-,18+,19-/m0/s1
InChIKeyHUCKUSSETVTAAZ-KYNGSXCRSA-N
XLogP1.57
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56851850) is (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HUCKUSSETVTAAZ-KYNGSXCRSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-3-14(2)19-21(29)26-9-8-25(13-18(26)20(28)24-19)11-15-10-23-27(12-15)17-6-4-16(22)5-7-17/h4-7,10,12,14,18-19H,3,8-9,11,13H2,1-2H3,(H,24,28)/t14-,18+,19-/m0/s1.
What are the key properties of (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 399.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(2S)-butan-2-yl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56851850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).