benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine

C31H32ClF3N6O3S — CID 137253015

About benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine

benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine (PubChem CID 137253015) has the molecular formula C31H32ClF3N6O3S and a molecular weight of 661.15 g/mol. Its IUPAC name is benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
• PubChem CID: 137253015
• Molecular Formula: C31H32ClF3N6O3S
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.19
• IUPAC Name: benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
• SMILES: Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2c(N3CCCC3)nc(-c3ccccc3C(F)(F)F)cc2[nH]1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C25H26ClF3N6.C6H6O3S/c1-24(2,3)21-18(26)20(34(4)33-21)22-30-17-13-16(14-9-5-6-10-15(14)25(27,28)29)31-23(19(17)32-22)35-11-7-8-12-35;7-10(8,9)6-4-2-1-3-5-6/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,30,32);1-5H,(H,7,8,9)
• InChIKey: PWOAGQUFSLHVIJ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine?

The IUPAC name of benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine (CID 137253015) is benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine is Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2c(N3CCCC3)nc(-c3ccccc3C(F)(F)F)cc2[nH]1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine?

The InChIKey is PWOAGQUFSLHVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6.C6H6O3S/c1-24(2,3)21-18(26)20(34(4)33-21)22-30-17-13-16(14-9-5-6-10-15(14)25(27,28)29)31-23(19(17)32-22)35-11-7-8-12-35;7-10(8,9)6-4-2-1-3-5-6/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,30,32);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine?

benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine has a molecular weight of 661.15 g/mol, XLogP of 7.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 137253015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).