2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C24H24F3N5O2S — CID 166023292

About 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 166023292) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 166023292
• Molecular Formula: C24H24F3N5O2S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CN1CCN(c2ccc(-c3nc(Nc4ncc(C(F)(F)F)cc4C(=O)O)sc3C3CC3)cc2)CC1
• InChI: InChI=1S/C24H24F3N5O2S/c1-31-8-10-32(11-9-31)17-6-4-14(5-7-17)19-20(15-2-3-15)35-23(29-19)30-21-18(22(33)34)12-16(13-28-21)24(25,26)27/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,33,34)(H,28,29,30)
• InChIKey: OJSYRRLUUTYYQQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 166023292) is 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CN1CCN(c2ccc(-c3nc(Nc4ncc(C(F)(F)F)cc4C(=O)O)sc3C3CC3)cc2)CC1.

What is the InChIKey of 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is OJSYRRLUUTYYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-31-8-10-32(11-9-31)17-6-4-14(5-7-17)19-20(15-2-3-15)35-23(29-19)30-21-18(22(33)34)12-16(13-28-21)24(25,26)27/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,33,34)(H,28,29,30).

What are the key properties of 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166023292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).