3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

C28H28F3N3O5S — CID 146550437

IUPAC3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C28H28F3N3O5S/c1-3-23-25(26(36)20-7-5-6-8-21(20)28(29,30)31)33-24-15-18(13-14-34(23)24)27(37)32-22(16-35)17-9-11-19(12-10-17)40(38,39)4-2/h5-15,22,26,35-36H,3-4,16H2,1-2H3,(H,32,37)/t22-,26?/m0/s1
InChIKeyHSCZPZSMHOZPPF-CHQVSRGASA-N
MW575.61 g/mol
LogP4.25
Rot. Bonds9

About 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 146550437) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID146550437
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C28H28F3N3O5S/c1-3-23-25(26(36)20-7-5-6-8-21(20)28(29,30)31)33-24-15-18(13-14-34(23)24)27(37)32-22(16-35)17-9-11-19(12-10-17)40(38,39)4-2/h5-15,22,26,35-36H,3-4,16H2,1-2H3,(H,32,37)/t22-,26?/m0/s1
InChIKeyHSCZPZSMHOZPPF-CHQVSRGASA-N
XLogP4.25
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide (CID 146550437) is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide is CCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12.
What is the InChIKey of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is HSCZPZSMHOZPPF-CHQVSRGASA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-3-23-25(26(36)20-7-5-6-8-21(20)28(29,30)31)33-24-15-18(13-14-34(23)24)27(37)32-22(16-35)17-9-11-19(12-10-17)40(38,39)4-2/h5-15,22,26,35-36H,3-4,16H2,1-2H3,(H,32,37)/t22-,26?/m0/s1.
What are the key properties of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 146550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).