7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

C35H38N8O2S — CID 172558414

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)ccn23)nnc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C35H38N8O2S/c1-19-9-27(40-41-31(19)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45)24(7-8-42(28)32)25-16-37-43(20(25)2)18-35-13-21-10-22(14-35)12-23(11-21)15-35/h7-9,16-17,21-23H,3-6,10-15,18H2,1-2H3,(H,44,45)(H,38,39,41)
InChIKeyOCEBOYDYXVUEOP-UHFFFAOYSA-N
MW634.81 g/mol
LogP7.27
Rot. Bonds7

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 172558414) has the molecular formula C35H38N8O2S and a molecular weight of 634.81 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID172558414
Molecular FormulaC35H38N8O2S
Molecular Weight634.81 g/mol
Exact Mass634.28
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)ccn23)nnc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C35H38N8O2S/c1-19-9-27(40-41-31(19)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45)24(7-8-42(28)32)25-16-37-43(20(25)2)18-35-13-21-10-22(14-35)12-23(11-21)15-35/h7-9,16-17,21-23H,3-6,10-15,18H2,1-2H3,(H,44,45)(H,38,39,41)
InChIKeyOCEBOYDYXVUEOP-UHFFFAOYSA-N
XLogP7.27
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]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-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 172558414) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)ccn23)nnc1Nc1nc2c(s1)CCCC2.
What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is OCEBOYDYXVUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2S/c1-19-9-27(40-41-31(19)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45)24(7-8-42(28)32)25-16-37-43(20(25)2)18-35-13-21-10-22(14-35)12-23(11-21)15-35/h7-9,16-17,21-23H,3-6,10-15,18H2,1-2H3,(H,44,45)(H,38,39,41).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 634.81 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 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-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 172558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).