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

C25H23ClF4N8O3S — CID 87538374

IUPAC(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3cncn3)cc(Nc3nccs3)n2)CC1
InChIInChI=1S/C23H22ClFN8OS.C2HF3O2/c24-19-3-1-2-18(21(19)25)22(34)32-7-5-31(6-8-32)13-17-10-16(12-33-15-26-14-28-33)11-20(29-17)30-23-27-4-9-35-23;3-2(4,5)1(6)7/h1-4,9-11,14-15H,5-8,12-13H2,(H,27,29,30);(H,6,7)
InChIKeyGBYKBJIXRQMPIR-UHFFFAOYSA-N
MW627.02 g/mol
LogP4.31
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-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-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87538374) 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-(1,2,4-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-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID87538374
Molecular FormulaC25H23ClF4N8O3S
Molecular Weight627.02 g/mol
Exact Mass626.12
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3cncn3)cc(Nc3nccs3)n2)CC1
InChIInChI=1S/C23H22ClFN8OS.C2HF3O2/c24-19-3-1-2-18(21(19)25)22(34)32-7-5-31(6-8-32)13-17-10-16(12-33-15-26-14-28-33)11-20(29-17)30-23-27-4-9-35-23;3-2(4,5)1(6)7/h1-4,9-11,14-15H,5-8,12-13H2,(H,27,29,30);(H,6,7)
InChIKeyGBYKBJIXRQMPIR-UHFFFAOYSA-N
XLogP4.31
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.02
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-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-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 87538374) is (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-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-(1,2,4-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-(1,2,4-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(Cn3cncn3)cc(Nc3nccs3)n2)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GBYKBJIXRQMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8OS.C2HF3O2/c24-19-3-1-2-18(21(19)25)22(34)32-7-5-31(6-8-32)13-17-10-16(12-33-15-26-14-28-33)11-20(29-17)30-23-27-4-9-35-23;3-2(4,5)1(6)7/h1-4,9-11,14-15H,5-8,12-13H2,(H,27,29,30);(H,6,7).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-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-(1,2,4-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-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87538374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).