N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C38H35F6N9O6S — CID 161093130

About N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 161093130) has the molecular formula C38H35F6N9O6S and a molecular weight of 859.81 g/mol. Its IUPAC name is N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 161093130
• Molecular Formula: C38H35F6N9O6S
• Molecular Weight: 859.81 g/mol
• Exact Mass: 859.23
• IUPAC Name: N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• SMILES: CN(C)S(=O)(=O)n1cncc1C[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21.O=C1NC[C@H](Cc2cnc[nH]2)n2cc(-c3cccc(OC(F)(F)F)c3)cc21
• InChI: InChI=1S/C20H20F3N5O4S.C18H15F3N4O2/c1-26(2)33(30,31)28-12-24-9-16(28)8-15-10-25-19(29)18-7-14(11-27(15)18)13-4-3-5-17(6-13)32-20(21,22)23;19-18(20,21)27-15-3-1-2-11(4-15)12-5-16-17(26)23-8-14(25(16)9-12)6-13-7-22-10-24-13/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,25,29);1-5,7,9-10,14H,6,8H2,(H,22,24)(H,23,26)/t15-;14-/m00/s1
• InChIKey: UHLCOGVTBSYMQO-WMISSQJSSA-N
• XLogP: 5.74
• TPSA: 170.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.81
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 161093130) is N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CN(C)S(=O)(=O)n1cncc1C[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21.O=C1NC[C@H](Cc2cnc[nH]2)n2cc(-c3cccc(OC(F)(F)F)c3)cc21.

What is the InChIKey of N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is UHLCOGVTBSYMQO-WMISSQJSSA-N. The full InChI is InChI=1S/C20H20F3N5O4S.C18H15F3N4O2/c1-26(2)33(30,31)28-12-24-9-16(28)8-15-10-25-19(29)18-7-14(11-27(15)18)13-4-3-5-17(6-13)32-20(21,22)23;19-18(20,21)27-15-3-1-2-11(4-15)12-5-16-17(26)23-8-14(25(16)9-12)6-13-7-22-10-24-13/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,25,29);1-5,7,9-10,14H,6,8H2,(H,22,24)(H,23,26)/t15-;14-/m00/s1.

What are the key properties of N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 859.81 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5-[[(4S)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]imidazole-1-sulfonamide;(4S)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 161093130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).