2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole

C23H15F7N5S+ — CID 123948370

About 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole

2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 123948370) has the molecular formula C23H15F7N5S+ and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole
• PubChem CID: 123948370
• Molecular Formula: C23H15F7N5S+
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole
• SMILES: Fc1ccccc1-c1cc2nc[n+](CC3=NNC(c4ccc(C(F)(F)F)cc4C(F)(F)F)S3)cc2[nH]1
• InChI: InChI=1S/C23H14F7N5S/c24-16-4-2-1-3-14(16)17-8-18-19(32-17)9-35(11-31-18)10-20-33-34-21(36-20)13-6-5-12(22(25,26)27)7-15(13)23(28,29)30/h1-9,11,21,34H,10H2/p+1
• InChIKey: IDGAYNWBDDTMBX-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 56.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole (CID 123948370) is 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole.

What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole is Fc1ccccc1-c1cc2nc[n+](CC3=NNC(c4ccc(C(F)(F)F)cc4C(F)(F)F)S3)cc2[nH]1.

What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole?

The InChIKey is IDGAYNWBDDTMBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H14F7N5S/c24-16-4-2-1-3-14(16)17-8-18-19(32-17)9-35(11-31-18)10-20-33-34-21(36-20)13-6-5-12(22(25,26)27)7-15(13)23(28,29)30/h1-9,11,21,34H,10H2/p+1.

What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole?

2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 526.46 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 123948370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).