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

C23H20F6N6O3S — CID 45484131

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

2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 45484131) has the molecular formula C23H20F6N6O3S and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 45484131
• Molecular Formula: C23H20F6N6O3S
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc21
• InChI: InChI=1S/C23H20F6N6O3S/c1-2-33-11-16(19(37)38)17(36)15-10-30-20(32-18(15)33)34-3-5-35(6-4-34)21(39)31-14-8-12(22(24,25)26)7-13(9-14)23(27,28)29/h7-11H,2-6H2,1H3,(H,31,39)(H,37,38)
• InChIKey: KBISOHRNPJBBNU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.07
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 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 45484131) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc21.

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

The InChIKey is KBISOHRNPJBBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O3S/c1-2-33-11-16(19(37)38)17(36)15-10-30-20(32-18(15)33)34-3-5-35(6-4-34)21(39)31-14-8-12(22(24,25)26)7-13(9-14)23(27,28)29/h7-11H,2-6H2,1H3,(H,31,39)(H,37,38).

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

2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 574.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 45484131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).