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

C37H34F3N7O2S — CID 176618394

IUPAC3-[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
SMILESCc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-6-7-22(14-36)11-23(10-21)15-36)25-8-9-46-29(18-42-33(46)31(25)34(48)49)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-4-2-3-5-30(28)50-35/h2-5,8-9,12,16-18,21-23H,6-7,10-11,13-15,19H2,1H3,(H,48,49)(H,41,44,45)
InChIKeyPCPLEAPZGGGPLZ-UHFFFAOYSA-N
MW697.79 g/mol
LogP9.25
Rot. Bonds7

About 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

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 (PubChem CID 176618394) has the molecular formula C37H34F3N7O2S and a molecular weight of 697.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176618394
Molecular FormulaC37H34F3N7O2S
Molecular Weight697.79 g/mol
Exact Mass697.24
IUPAC Name3-[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
SMILESCc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-6-7-22(14-36)11-23(10-21)15-36)25-8-9-46-29(18-42-33(46)31(25)34(48)49)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-4-2-3-5-30(28)50-35/h2-5,8-9,12,16-18,21-23H,6-7,10-11,13-15,19H2,1H3,(H,48,49)(H,41,44,45)
InChIKeyPCPLEAPZGGGPLZ-UHFFFAOYSA-N
XLogP9.25
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-(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
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-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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is PCPLEAPZGGGPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-6-7-22(14-36)11-23(10-21)15-36)25-8-9-46-29(18-42-33(46)31(25)34(48)49)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-4-2-3-5-30(28)50-35/h2-5,8-9,12,16-18,21-23H,6-7,10-11,13-15,19H2,1H3,(H,48,49)(H,41,44,45).
What are the key properties of 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?
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 has a molecular weight of 697.79 g/mol, XLogP of 9.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176618394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).