4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C23H21F3N6O2S — CID 68990933

IUPAC4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)O)CC4)nc3-c3cc(F)c(F)cc3F)nn12
InChIInChI=1S/C23H21F3N6O2S/c1-11(2)21-29-28-18-4-3-17(30-32(18)21)20-19(13-9-15(25)16(26)10-14(13)24)27-22(35-20)12-5-7-31(8-6-12)23(33)34/h3-4,9-12H,5-8H2,1-2H3,(H,33,34)
InChIKeySZOMBCUXAFAJGD-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.31
Rot. Bonds4

About 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 68990933) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID68990933
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)O)CC4)nc3-c3cc(F)c(F)cc3F)nn12
InChIInChI=1S/C23H21F3N6O2S/c1-11(2)21-29-28-18-4-3-17(30-32(18)21)20-19(13-9-15(25)16(26)10-14(13)24)27-22(35-20)12-5-7-31(8-6-12)23(33)34/h3-4,9-12H,5-8H2,1-2H3,(H,33,34)
InChIKeySZOMBCUXAFAJGD-UHFFFAOYSA-N
XLogP5.31
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic 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 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 68990933) is 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is CC(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)O)CC4)nc3-c3cc(F)c(F)cc3F)nn12.
What is the InChIKey of 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is SZOMBCUXAFAJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-11(2)21-29-28-18-4-3-17(30-32(18)21)20-19(13-9-15(25)16(26)10-14(13)24)27-22(35-20)12-5-7-31(8-6-12)23(33)34/h3-4,9-12H,5-8H2,1-2H3,(H,33,34).
What are the key properties of 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).