3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

C26H25F3N4O4S — CID 146550226

IUPAC3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccn12
InChIInChI=1S/C26H25F3N4O4S/c1-3-21-23(24(34)19-7-5-6-8-20(19)26(27,28)29)32-22-13-16(11-12-33(21)22)25(35)31-14-17-9-10-18(15-30-17)38(36,37)4-2/h5-13,15,24,34H,3-4,14H2,1-2H3,(H,31,35)
InChIKeyVRLCDAUPCFOPCV-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.12
Rot. Bonds8

About 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 146550226) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID146550226
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccn12
InChIInChI=1S/C26H25F3N4O4S/c1-3-21-23(24(34)19-7-5-6-8-20(19)26(27,28)29)32-22-13-16(11-12-33(21)22)25(35)31-14-17-9-10-18(15-30-17)38(36,37)4-2/h5-13,15,24,34H,3-4,14H2,1-2H3,(H,31,35)
InChIKeyVRLCDAUPCFOPCV-UHFFFAOYSA-N
XLogP4.12
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide (CID 146550226) is 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide is CCc1c(C(O)c2ccccc2C(F)(F)F)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccn12.
What is the InChIKey of 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is VRLCDAUPCFOPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-3-21-23(24(34)19-7-5-6-8-20(19)26(27,28)29)32-22-13-16(11-12-33(21)22)25(35)31-14-17-9-10-18(15-30-17)38(36,37)4-2/h5-13,15,24,34H,3-4,14H2,1-2H3,(H,31,35).
What are the key properties of 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide?
3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 146550226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).