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

C27H26F3N3O6S — CID 146054816

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

2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054816) has the molecular formula C27H26F3N3O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054816
• Molecular Formula: C27H26F3N3O6S
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25N3O4S.C2HF3O2/c1-17-7-9-21(10-8-17)33(31,32)27-20-15-23(25(29)30)24(26-16-20)28-13-11-19(12-14-28)22-6-4-3-5-18(22)2;3-2(4,5)1(6)7/h3-11,15-16,27H,12-14H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: FOXYDHLRWMCTOM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054816) is 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is FOXYDHLRWMCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S.C2HF3O2/c1-17-7-9-21(10-8-17)33(31,32)27-20-15-23(25(29)30)24(26-16-20)28-13-11-19(12-14-28)22-6-4-3-5-18(22)2;3-2(4,5)1(6)7/h3-11,15-16,27H,12-14H2,1-2H3,(H,29,30);(H,6,7).

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

2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).