5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C27H25ClF3N3O6S — CID 146054831

About 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054831) has the molecular formula C27H25ClF3N3O6S and a molecular weight of 612.03 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054831
• Molecular Formula: C27H25ClF3N3O6S
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.11
• IUPAC Name: 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24ClN3O4S.C2HF3O2/c1-16-6-3-4-7-20(16)18-10-12-29(13-11-18)24-21(25(30)31)14-19(15-27-24)28-34(32,33)23-9-5-8-22(26)17(23)2;3-2(4,5)1(6)7/h3-10,14-15,28H,11-13H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: ZHFJKWXFLVWDAJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054831) is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZHFJKWXFLVWDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S.C2HF3O2/c1-16-6-3-4-7-20(16)18-10-12-29(13-11-18)24-21(25(30)31)14-19(15-27-24)28-34(32,33)23-9-5-8-22(26)17(23)2;3-2(4,5)1(6)7/h3-10,14-15,28H,11-13H2,1-2H3,(H,30,31);(H,6,7).

What are the key properties of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 612.03 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).