2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C23H25ClFN5O4S2 — CID 175793884

About 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 175793884) has the molecular formula C23H25ClFN5O4S2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• PubChem CID: 175793884
• Molecular Formula: C23H25ClFN5O4S2
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.10
• IUPAC Name: 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)c(-c2nn(C)cc2C2=CCN(c3ccc(Cl)cc3F)CC2)c1
• InChI: InChI=1S/C23H25ClFN5O4S2/c1-28(2)36(33,34)17-5-7-22(35(26,31)32)18(13-17)23-19(14-29(3)27-23)15-8-10-30(11-9-15)21-6-4-16(24)12-20(21)25/h4-8,12-14H,9-11H2,1-3H3,(H2,26,31,32)
• InChIKey: PIGJGRNZAJKTMB-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 118.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The IUPAC name of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 175793884) is 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

What is the SMILES notation for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The canonical SMILES for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)c(-c2nn(C)cc2C2=CCN(c3ccc(Cl)cc3F)CC2)c1.

What is the InChIKey of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The InChIKey is PIGJGRNZAJKTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4S2/c1-28(2)36(33,34)17-5-7-22(35(26,31)32)18(13-17)23-19(14-29(3)27-23)15-8-10-30(11-9-15)21-6-4-16(24)12-20(21)25/h4-8,12-14H,9-11H2,1-3H3,(H2,26,31,32).

What are the key properties of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 554.07 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 175793884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).