6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid

C43H41ClF3N11O14S3 — CID 167663247

About 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid

6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid (PubChem CID 167663247) has the molecular formula C43H41ClF3N11O14S3 and a molecular weight of 1124.51 g/mol. Its IUPAC name is 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 167663247
• Molecular Formula: C43H41ClF3N11O14S3
• Molecular Weight: 1124.51 g/mol
• Exact Mass: 1123.16
• IUPAC Name: 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid
• SMILES: CCCc1ccc(Cl)nc1C(=O)O.CCS(=O)(=O)c1ccc(-c2ncccn2)nc1C(=O)O.CCS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)nc1C(=O)O.CCS(=O)(=O)c1ccc(-n2cncn2)nc1C(=O)O
• InChI: InChI=1S/C12H10F3N3O4S.C12H11N3O4S.C10H10N4O4S.C9H10ClNO2/c1-2-23(21,22)7-3-4-9(16-10(7)11(19)20)18-6-5-8(17-18)12(13,14)15;1-2-20(18,19)9-5-4-8(15-10(9)12(16)17)11-13-6-3-7-14-11;1-2-19(17,18)7-3-4-8(13-9(7)10(15)16)14-6-11-5-12-14;1-2-3-6-4-5-7(10)11-8(6)9(12)13/h3-6H,2H2,1H3,(H,19,20);3-7H,2H2,1H3,(H,16,17);3-6H,2H2,1H3,(H,15,16);4-5H,2-3H2,1H3,(H,12,13)
• InChIKey: SGHIKONNYZCZTF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 377.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid (CID 167663247) is 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid is CCCc1ccc(Cl)nc1C(=O)O.CCS(=O)(=O)c1ccc(-c2ncccn2)nc1C(=O)O.CCS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)nc1C(=O)O.CCS(=O)(=O)c1ccc(-n2cncn2)nc1C(=O)O.

What is the InChIKey of 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid?

The InChIKey is SGHIKONNYZCZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4S.C12H11N3O4S.C10H10N4O4S.C9H10ClNO2/c1-2-23(21,22)7-3-4-9(16-10(7)11(19)20)18-6-5-8(17-18)12(13,14)15;1-2-20(18,19)9-5-4-8(15-10(9)12(16)17)11-13-6-3-7-14-11;1-2-19(17,18)7-3-4-8(13-9(7)10(15)16)14-6-11-5-12-14;1-2-3-6-4-5-7(10)11-8(6)9(12)13/h3-6H,2H2,1H3,(H,19,20);3-7H,2H2,1H3,(H,16,17);3-6H,2H2,1H3,(H,15,16);4-5H,2-3H2,1H3,(H,12,13).

What are the key properties of 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid?

6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 1124.51 g/mol, XLogP of 5.35, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-propylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-pyrimidin-2-ylpyridine-2-carboxylic acid;3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridine-2-carboxylic acid;3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167663247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).