7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid

C36H34N8O3S — CID 172558581

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(Nc4cccnc4C(=O)Nc4nc5ccccc5s4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H34N8O3S/c1-20-25(17-39-44(20)19-36-14-21-11-22(15-36)13-23(12-21)16-36)24-8-10-43-29(18-38-32(43)30(24)34(46)47)40-27-6-4-9-37-31(27)33(45)42-35-41-26-5-2-3-7-28(26)48-35/h2-10,17-18,21-23,40H,11-16,19H2,1H3,(H,46,47)(H,41,42,45)
InChIKeyCGCIYCZVYITWAX-UHFFFAOYSA-N
MW658.79 g/mol
LogP7.42
Rot. Bonds8

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 172558581) has the molecular formula C36H34N8O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID172558581
Molecular FormulaC36H34N8O3S
Molecular Weight658.79 g/mol
Exact Mass658.25
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(Nc4cccnc4C(=O)Nc4nc5ccccc5s4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H34N8O3S/c1-20-25(17-39-44(20)19-36-14-21-11-22(15-36)13-23(12-21)16-36)24-8-10-43-29(18-38-32(43)30(24)34(46)47)40-27-6-4-9-37-31(27)33(45)42-35-41-26-5-2-3-7-28(26)48-35/h2-10,17-18,21-23,40H,11-16,19H2,1H3,(H,46,47)(H,41,42,45)
InChIKeyCGCIYCZVYITWAX-UHFFFAOYSA-N
XLogP7.42
TPSA139.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 172558581) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(Nc4cccnc4C(=O)Nc4nc5ccccc5s4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is CGCIYCZVYITWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3S/c1-20-25(17-39-44(20)19-36-14-21-11-22(15-36)13-23(12-21)16-36)24-8-10-43-29(18-38-32(43)30(24)34(46)47)40-27-6-4-9-37-31(27)33(45)42-35-41-26-5-2-3-7-28(26)48-35/h2-10,17-18,21-23,40H,11-16,19H2,1H3,(H,46,47)(H,41,42,45).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid?
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 658.79 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 172558581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).