6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)

C29H29ClF2N2O7S3 — CID 175922170

About 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)

6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid) (PubChem CID 175922170) has the molecular formula C29H29ClF2N2O7S3 and a molecular weight of 687.21 g/mol. Its IUPAC name is 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 175922170
• Molecular Formula: C29H29ClF2N2O7S3
• Molecular Weight: 687.21 g/mol
• Exact Mass: 686.08
• IUPAC Name: 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Fc1ccc(OCc2sc(Cl)cc2F)nc1C1=CCNCC1
• InChI: InChI=1S/C15H13ClF2N2OS.2C7H8O3S/c16-13-7-11(18)12(22-13)8-21-14-2-1-10(17)15(20-14)9-3-5-19-6-4-9;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,7,19H,4-6,8H2;2*2-5H,1H3,(H,8,9,10)
• InChIKey: QTZIRLWMHYYEQD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.21
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid) (CID 175922170) is 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Fc1ccc(OCc2sc(Cl)cc2F)nc1C1=CCNCC1.

What is the InChIKey of 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)?

The InChIKey is QTZIRLWMHYYEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS.2C7H8O3S/c16-13-7-11(18)12(22-13)8-21-14-2-1-10(17)15(20-14)9-3-5-19-6-4-9;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,7,19H,4-6,8H2;2*2-5H,1H3,(H,8,9,10).

What are the key properties of 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)?

6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid) has a molecular weight of 687.21 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 175922170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).