(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H26FN5O2 — CID 56860018

IUPAC(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cnn(-c4ccccc4F)c3)CN2C1=O
InChIInChI=1S/C21H26FN5O2/c1-13(2)7-17-21(29)26-12-15(8-19(26)20(28)25-17)23-9-14-10-24-27(11-14)18-6-4-3-5-16(18)22/h3-6,10-11,13,15,17,19,23H,7-9,12H2,1-2H3,(H,25,28)/t15-,17-,19-/m0/s1
InChIKeyYHVNZORAFOYAGY-IEZWGBDMSA-N
MW399.47 g/mol
LogP1.62
Rot. Bonds6

About (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56860018) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56860018
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cnn(-c4ccccc4F)c3)CN2C1=O
InChIInChI=1S/C21H26FN5O2/c1-13(2)7-17-21(29)26-12-15(8-19(26)20(28)25-17)23-9-14-10-24-27(11-14)18-6-4-3-5-16(18)22/h3-6,10-11,13,15,17,19,23H,7-9,12H2,1-2H3,(H,25,28)/t15-,17-,19-/m0/s1
InChIKeyYHVNZORAFOYAGY-IEZWGBDMSA-N
XLogP1.62
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461177
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
(3R,7S,8aS)-3-benzyl-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461496
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859104
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857307
(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 126460947
(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56856217
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56860018) is (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cnn(-c4ccccc4F)c3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YHVNZORAFOYAGY-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13(2)7-17-21(29)26-12-15(8-19(26)20(28)25-17)23-9-14-10-24-27(11-14)18-6-4-3-5-16(18)22/h3-6,10-11,13,15,17,19,23H,7-9,12H2,1-2H3,(H,25,28)/t15-,17-,19-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 399.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56860018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).