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

C18H25FN4O4S — CID 171155707

IUPACN-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-3-5-14(19)6-4-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyUZPGJCGQNRRJPA-ULQDDVLXSA-N
MW412.49 g/mol
LogP-0.34
Rot. Bonds6

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

N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide (PubChem CID 171155707) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
PubChem CID171155707
Molecular FormulaC18H25FN4O4S
Molecular Weight412.49 g/mol
Exact Mass412.16
IUPAC NameN-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-3-5-14(19)6-4-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyUZPGJCGQNRRJPA-ULQDDVLXSA-N
XLogP-0.34
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide (CID 171155707) is N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide is CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccc(F)cc1.
What is the InChIKey of N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The InChIKey is UZPGJCGQNRRJPA-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H25FN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-3-5-14(19)6-4-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide is sourced from PubChem (CID 171155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).