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

C27H25F4N3O5S — CID 146550627

IUPAC3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(-c2ccc(OC(F)(F)F)c(F)c2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C27H25F4N3O5S/c1-3-22-25(17-7-10-23(20(28)13-17)39-27(29,30)31)33-24-14-18(11-12-34(22)24)26(36)32-21(15-35)16-5-8-19(9-6-16)40(37,38)4-2/h5-14,21,35H,3-4,15H2,1-2H3,(H,32,36)/t21-/m0/s1
InChIKeyIUVMJGQQPNJZND-NRFANRHFSA-N
MW579.57 g/mol
LogP4.86
Rot. Bonds9

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

3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 146550627) has the molecular formula C27H25F4N3O5S and a molecular weight of 579.57 g/mol. Its IUPAC name is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID146550627
Molecular FormulaC27H25F4N3O5S
Molecular Weight579.57 g/mol
Exact Mass579.15
IUPAC Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(-c2ccc(OC(F)(F)F)c(F)c2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C27H25F4N3O5S/c1-3-22-25(17-7-10-23(20(28)13-17)39-27(29,30)31)33-24-14-18(11-12-34(22)24)26(36)32-21(15-35)16-5-8-19(9-6-16)40(37,38)4-2/h5-14,21,35H,3-4,15H2,1-2H3,(H,32,36)/t21-/m0/s1
InChIKeyIUVMJGQQPNJZND-NRFANRHFSA-N
XLogP4.86
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
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-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide (CID 146550627) is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide is CCc1c(-c2ccc(OC(F)(F)F)c(F)c2)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-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is IUVMJGQQPNJZND-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F4N3O5S/c1-3-22-25(17-7-10-23(20(28)13-17)39-27(29,30)31)33-24-14-18(11-12-34(22)24)26(36)32-21(15-35)16-5-8-19(9-6-16)40(37,38)4-2/h5-14,21,35H,3-4,15H2,1-2H3,(H,32,36)/t21-/m0/s1.
What are the key properties of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide?
3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 579.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 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-[3-fluoro-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 146550627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).