(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

C19H22ClF4N3S — CID 162717788

About (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (PubChem CID 162717788) has the molecular formula C19H22ClF4N3S and a molecular weight of 435.92 g/mol. Its IUPAC name is (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.

Molecular Properties

• Compound Name: (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
• PubChem CID: 162717788
• Molecular Formula: C19H22ClF4N3S
• Molecular Weight: 435.92 g/mol
• Exact Mass: 435.12
• IUPAC Name: (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
• SMILES: Cl.Fc1ccc(F)c([C@H]2Cc3c(CCCN4CC[C@@H](F)C4)[nH]c(=S)n3C2)c1F
• InChI: InChI=1S/C19H21F4N3S.ClH/c20-12-5-7-25(10-12)6-1-2-15-16-8-11(9-26(16)19(27)24-15)17-13(21)3-4-14(22)18(17)23;/h3-4,11-12H,1-2,5-10H2,(H,24,27);1H/t11-,12+;/m0./s1
• InChIKey: DLILHRZNYWHBLO-ZVWHLABXSA-N
• XLogP: 4.70
• TPSA: 23.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?

The IUPAC name of (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (CID 162717788) is (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.

What is the SMILES notation for (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?

The canonical SMILES for (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is Cl.Fc1ccc(F)c([C@H]2Cc3c(CCCN4CC[C@@H](F)C4)[nH]c(=S)n3C2)c1F.

What is the InChIKey of (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?

The InChIKey is DLILHRZNYWHBLO-ZVWHLABXSA-N. The full InChI is InChI=1S/C19H21F4N3S.ClH/c20-12-5-7-25(10-12)6-1-2-15-16-8-11(9-26(16)19(27)24-15)17-13(21)3-4-14(22)18(17)23;/h3-4,11-12H,1-2,5-10H2,(H,24,27);1H/t11-,12+;/m0./s1.

What are the key properties of (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?

(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is sourced from PubChem (CID 162717788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).