2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H25ClF4N6O4S — CID 87538195

About 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87538195) has the molecular formula C25H25ClF4N6O4S and a molecular weight of 617.03 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87538195
• Molecular Formula: C25H25ClF4N6O4S
• Molecular Weight: 617.03 g/mol
• Exact Mass: 616.13
• IUPAC Name: 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24ClFN6O2S.C2HF3O2/c1-29(2)21(32)15-12-16(27-19(13-15)28-23-26-6-11-34-23)14-30-7-9-31(10-8-30)22(33)17-4-3-5-18(24)20(17)25;3-2(4,5)1(6)7/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28);(H,6,7)
• InChIKey: VXGJEWHUWIQNER-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.03
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87538195) is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VXGJEWHUWIQNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2S.C2HF3O2/c1-29(2)21(32)15-12-16(27-19(13-15)28-23-26-6-11-34-23)14-30-7-9-31(10-8-30)22(33)17-4-3-5-18(24)20(17)25;3-2(4,5)1(6)7/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28);(H,6,7).

What are the key properties of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.03 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).