(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C25H23ClF4N8O3S — CID 87538026

About (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87538026) has the molecular formula C25H23ClF4N8O3S and a molecular weight of 627.02 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87538026
• Molecular Formula: C25H23ClF4N8O3S
• Molecular Weight: 627.02 g/mol
• Exact Mass: 626.12
• IUPAC Name: (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3ccnn3)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C23H22ClFN8OS.C2HF3O2/c24-19-3-1-2-18(21(19)25)22(34)32-9-7-31(8-10-32)15-17-12-16(14-33-6-4-27-30-33)13-20(28-17)29-23-26-5-11-35-23;3-2(4,5)1(6)7/h1-6,11-13H,7-10,14-15H2,(H,26,28,29);(H,6,7)
• InChIKey: OZDHPPNAGPTJGV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.02
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 87538026) is (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3ccnn3)cc(Nc3nccs3)n2)CC1.

What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is OZDHPPNAGPTJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8OS.C2HF3O2/c24-19-3-1-2-18(21(19)25)22(34)32-9-7-31(8-10-32)15-17-12-16(14-33-6-4-27-30-33)13-20(28-17)29-23-26-5-11-35-23;3-2(4,5)1(6)7/h1-6,11-13H,7-10,14-15H2,(H,26,28,29);(H,6,7).

What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?

(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 627.02 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87538026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).