3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

C36H33F3N8O2S — CID 176618364

IUPAC3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C36H33F3N8O2S/c1-19-24(16-41-47(19)18-35-13-20-6-7-21(14-35)11-22(10-20)15-35)23-8-9-46-28(17-40-32(46)30(23)33(48)49)27-12-25(36(37,38)39)31(45-44-27)43-34-42-26-4-2-3-5-29(26)50-34/h2-5,8-9,12,16-17,20-22H,6-7,10-11,13-15,18H2,1H3,(H,48,49)(H,42,43,45)
InChIKeyQZHMNEFJLVLYQK-UHFFFAOYSA-N
MW698.78 g/mol
LogP8.64
Rot. Bonds7

About 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 176618364) has the molecular formula C36H33F3N8O2S and a molecular weight of 698.78 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID176618364
Molecular FormulaC36H33F3N8O2S
Molecular Weight698.78 g/mol
Exact Mass698.24
IUPAC Name3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C36H33F3N8O2S/c1-19-24(16-41-47(19)18-35-13-20-6-7-21(14-35)11-22(10-20)15-35)23-8-9-46-28(17-40-32(46)30(23)33(48)49)27-12-25(36(37,38)39)31(45-44-27)43-34-42-26-4-2-3-5-29(26)50-34/h2-5,8-9,12,16-17,20-22H,6-7,10-11,13-15,18H2,1H3,(H,48,49)(H,42,43,45)
InChIKeyQZHMNEFJLVLYQK-UHFFFAOYSA-N
XLogP8.64
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-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

Related Compounds

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
CID 121376402
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558469
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558496
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558538
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558586
6-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558589
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558653
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
CID 176120501
3-[6-(1,3-Benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 176618365
3-[6-(1,3-Benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618394
3-[6-(1,3-Benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618397
3-[5-Fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 176618423

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 176618364) is 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.
What is the InChIKey of 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is QZHMNEFJLVLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N8O2S/c1-19-24(16-41-47(19)18-35-13-20-6-7-21(14-35)11-22(10-20)15-35)23-8-9-46-28(17-40-32(46)30(23)33(48)49)27-12-25(36(37,38)39)31(45-44-27)43-34-42-26-4-2-3-5-29(26)50-34/h2-5,8-9,12,16-17,20-22H,6-7,10-11,13-15,18H2,1H3,(H,48,49)(H,42,43,45).
What are the key properties of 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 698.78 g/mol, XLogP of 8.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 176618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).