(7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane

C23H23BrF3N7OS — CID 160872631

About (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane

(7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane (PubChem CID 160872631) has the molecular formula C23H23BrF3N7OS and a molecular weight of 582.45 g/mol. Its IUPAC name is (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane.

Molecular Properties

• Compound Name: (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane
• PubChem CID: 160872631
• Molecular Formula: C23H23BrF3N7OS
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.08
• IUPAC Name: (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane
• SMILES: C.C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3nc(-c4ccc(N)nc4)[nH]c3Br)cnn21.S
• InChI: InChI=1S/C22H17BrF3N7O.CH4.H2S/c1-11-10-32(14-5-3-13(4-6-14)22(24,25)26)21(34)18-15(9-29-33(11)18)17-19(23)31-20(30-17)12-2-7-16(27)28-8-12;;/h2-9,11H,10H2,1H3,(H2,27,28)(H,30,31);1H4;1H2/t11-;;/m0../s1
• InChIKey: SLYMAXRHWVNUBM-IDMXKUIJSA-N
• XLogP: 5.67
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane (CID 160872631) is (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane.

What is the SMILES notation for (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The canonical SMILES for (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane is C.C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3nc(-c4ccc(N)nc4)[nH]c3Br)cnn21.S.

What is the InChIKey of (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The InChIKey is SLYMAXRHWVNUBM-IDMXKUIJSA-N. The full InChI is InChI=1S/C22H17BrF3N7O.CH4.H2S/c1-11-10-32(14-5-3-13(4-6-14)22(24,25)26)21(34)18-15(9-29-33(11)18)17-19(23)31-20(30-17)12-2-7-16(27)28-8-12;;/h2-9,11H,10H2,1H3,(H2,27,28)(H,30,31);1H4;1H2/t11-;;/m0../s1.

What are the key properties of (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

(7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane has a molecular weight of 582.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[2-(6-amino-3-pyridinyl)-5-bromo-1H-imidazol-4-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane is sourced from PubChem (CID 160872631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).