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

C37H34F3N7O2S — CID 172558653

IUPACmethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(C(F)(F)F)c3)cnc12
InChIInChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-46-29(18-42-33(46)31(25)34(48)49-2)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-5-3-4-6-30(28)50-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,41,44,45)
InChIKeyNUFSQLRUPNMCCV-UHFFFAOYSA-N
MW697.79 g/mol
LogP8.94
Rot. Bonds7

About 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

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 (PubChem CID 172558653) has the molecular formula C37H34F3N7O2S and a molecular weight of 697.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172558653
Molecular FormulaC37H34F3N7O2S
Molecular Weight697.79 g/mol
Exact Mass697.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(C(F)(F)F)c3)cnc12
InChIInChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-46-29(18-42-33(46)31(25)34(48)49-2)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-5-3-4-6-30(28)50-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,41,44,45)
InChIKeyNUFSQLRUPNMCCV-UHFFFAOYSA-N
XLogP8.94
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 58.94
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-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558653) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cnc(Nc4nc5ccccc5s4)c(C(F)(F)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-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is NUFSQLRUPNMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N7O2S/c1-20-26(17-43-47(20)19-36-13-21-9-22(14-36)11-23(10-21)15-36)25-7-8-46-29(18-42-33(46)31(25)34(48)49-2)24-12-27(37(38,39)40)32(41-16-24)45-35-44-28-5-3-4-6-30(28)50-35/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,41,44,45).
What are the key properties of 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?
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 has a molecular weight of 697.79 g/mol, XLogP of 8.94, 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-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).