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

C36H34FN7O2S — CID 172558469

IUPACmethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(F)c3)cnc12
InChIInChI=1S/C36H34FN7O2S/c1-20-26(17-40-44(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-43-29(18-39-33(43)31(25)34(45)46-2)24-12-27(37)32(38-16-24)42-35-41-28-5-3-4-6-30(28)47-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,38,41,42)
InChIKeyYHTWKWSESUDESM-UHFFFAOYSA-N
MW647.78 g/mol
LogP8.06
Rot. Bonds7

About 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

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 (PubChem CID 172558469) has the molecular formula C36H34FN7O2S and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172558469
Molecular FormulaC36H34FN7O2S
Molecular Weight647.78 g/mol
Exact Mass647.25
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(F)c3)cnc12
InChIInChI=1S/C36H34FN7O2S/c1-20-26(17-40-44(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-43-29(18-39-33(43)31(25)34(45)46-2)24-12-27(37)32(38-16-24)42-35-41-28-5-3-4-6-30(28)47-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,38,41,42)
InChIKeyYHTWKWSESUDESM-UHFFFAOYSA-N
XLogP8.06
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(F)c3)cnc12.
What is the InChIKey of 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?
The InChIKey is YHTWKWSESUDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O2S/c1-20-26(17-40-44(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-43-29(18-39-33(43)31(25)34(45)46-2)24-12-27(37)32(38-16-24)42-35-41-28-5-3-4-6-30(28)47-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,38,41,42).
What are the key properties of 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?
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 has a molecular weight of 647.78 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172558469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).