2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate

C25H23ClF4N6O4S — CID 87538118

About 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate

2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 87538118) has the molecular formula C25H23ClF4N6O4S and a molecular weight of 615.01 g/mol. Its IUPAC name is 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 87538118
• Molecular Formula: C25H23ClF4N6O4S
• Molecular Weight: 615.01 g/mol
• Exact Mass: 614.11
• IUPAC Name: 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate
• SMILES: O=C(NCCOC(=O)C(F)(F)F)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
• InChI: InChI=1S/C25H23ClF4N6O4S/c26-18-3-1-2-17(20(18)27)22(38)36-8-6-35(7-9-36)14-16-12-15(13-19(33-16)34-24-32-5-11-41-24)21(37)31-4-10-40-23(39)25(28,29)30/h1-3,5,11-13H,4,6-10,14H2,(H,31,37)(H,32,33,34)
• InChIKey: CYYLMMALJXUDKE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate (CID 87538118) is 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate is O=C(NCCOC(=O)C(F)(F)F)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.

What is the InChIKey of 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate?

The InChIKey is CYYLMMALJXUDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6O4S/c26-18-3-1-2-17(20(18)27)22(38)36-8-6-35(7-9-36)14-16-12-15(13-19(33-16)34-24-32-5-11-41-24)21(37)31-4-10-40-23(39)25(28,29)30/h1-3,5,11-13H,4,6-10,14H2,(H,31,37)(H,32,33,34).

What are the key properties of 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate?

2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 615.01 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonyl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87538118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).