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

C24H24FN5O3 — CID 56859951

IUPAC(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4ccccc4F)c3)C[C@@H]12
InChIInChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-13-16(12-27-30)11-26-17-10-22-23(32)28-20(24(33)29(22)14-17)9-15-5-7-18(31)8-6-15/h1-8,12-13,17,20,22,26,31H,9-11,14H2,(H,28,32)/t17-,20-,22-/m0/s1
InChIKeyYIZVUFZBSIZZBF-XJABCFGWSA-N
MW449.49 g/mol
LogP1.52
Rot. Bonds6

About (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56859951) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56859951
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4ccccc4F)c3)C[C@@H]12
InChIInChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-13-16(12-27-30)11-26-17-10-22-23(32)28-20(24(33)29(22)14-17)9-15-5-7-18(31)8-6-15/h1-8,12-13,17,20,22,26,31H,9-11,14H2,(H,28,32)/t17-,20-,22-/m0/s1
InChIKeyYIZVUFZBSIZZBF-XJABCFGWSA-N
XLogP1.52
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56859951) is (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4ccccc4F)c3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YIZVUFZBSIZZBF-XJABCFGWSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-13-16(12-27-30)11-26-17-10-22-23(32)28-20(24(33)29(22)14-17)9-15-5-7-18(31)8-6-15/h1-8,12-13,17,20,22,26,31H,9-11,14H2,(H,28,32)/t17-,20-,22-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 449.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56859951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).