N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

C26H32FN5O3 — CID 171155782

IUPACN-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C26H32FN5O3/c1-17(2)29-26(35)30-21-12-22-16-31(14-18-7-6-10-20(27)11-18)23(25(34)32(22)15-21)13-28-24(33)19-8-4-3-5-9-19/h3-11,17,21-23H,12-16H2,1-2H3,(H,28,33)(H2,29,30,35)/t21-,22-,23-/m0/s1
InChIKeyJHGSHKKVEGUNIT-VABKMULXSA-N
MW481.57 g/mol
LogP2.12
Rot. Bonds7

About N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (PubChem CID 171155782) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
PubChem CID171155782
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC NameN-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C26H32FN5O3/c1-17(2)29-26(35)30-21-12-22-16-31(14-18-7-6-10-20(27)11-18)23(25(34)32(22)15-21)13-28-24(33)19-8-4-3-5-9-19/h3-11,17,21-23H,12-16H2,1-2H3,(H,28,33)(H2,29,30,35)/t21-,22-,23-/m0/s1
InChIKeyJHGSHKKVEGUNIT-VABKMULXSA-N
XLogP2.12
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (CID 171155782) is N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1.
What is the InChIKey of N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The InChIKey is JHGSHKKVEGUNIT-VABKMULXSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-17(2)29-26(35)30-21-12-22-16-31(14-18-7-6-10-20(27)11-18)23(25(34)32(22)15-21)13-28-24(33)19-8-4-3-5-9-19/h3-11,17,21-23H,12-16H2,1-2H3,(H,28,33)(H2,29,30,35)/t21-,22-,23-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide has a molecular weight of 481.57 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is sourced from PubChem (CID 171155782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).