5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid

C18H9F6N5O2S2 — CID 121329357

About 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid

5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid (PubChem CID 121329357) has the molecular formula C18H9F6N5O2S2 and a molecular weight of 505.43 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid.

Molecular Properties

• Compound Name: 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid
• PubChem CID: 121329357
• Molecular Formula: C18H9F6N5O2S2
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.01
• IUPAC Name: 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid
• SMILES: O=S(O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
• InChI: InChI=1S/C18H9F6N5O2S2/c19-17(20,21)10-1-2-25-11(4-10)9-3-13(33(30)31)16(26-6-9)12-7-29-8-27-15(5-14(29)28-12)32-18(22,23)24/h1-8H,(H,30,31)
• InChIKey: PESBKBZTVRZWEL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?

The IUPAC name of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid (CID 121329357) is 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid.

What is the SMILES notation for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?

The canonical SMILES for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid is O=S(O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.

What is the InChIKey of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?

The InChIKey is PESBKBZTVRZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5O2S2/c19-17(20,21)10-1-2-25-11(4-10)9-3-13(33(30)31)16(26-6-9)12-7-29-8-27-15(5-14(29)28-12)32-18(22,23)24/h1-8H,(H,30,31).

What are the key properties of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?

5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid has a molecular weight of 505.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid is sourced from PubChem (CID 121329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).