8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C22H21F3N6O3S — CID 1045135

About 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 1045135) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 1045135
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21
• InChI: InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
• InChIKey: ZGGMATOKRDGWJQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 1045135) is 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21.

What is the InChIKey of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is ZGGMATOKRDGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34).

What are the key properties of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1045135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).