5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C24H22F3N5O2 — CID 58081534

IUPAC5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCn1cncc1CO/N=C/c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C24H22F3N5O2/c1-31-16-28-13-20(31)15-34-30-12-18-6-8-32-22(14-29-23(32)11-18)19-4-2-3-17(9-19)10-21(33)5-7-24(25,26)27/h2-4,6,8-9,11-14,16H,5,7,10,15H2,1H3/b30-12+
InChIKeyLJAZEGOOYFYFBH-PNQUVVCRSA-N
MW469.47 g/mol
LogP4.74
Rot. Bonds9

About 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081534) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
PubChem CID58081534
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCn1cncc1CO/N=C/c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C24H22F3N5O2/c1-31-16-28-13-20(31)15-34-30-12-18-6-8-32-22(14-29-23(32)11-18)19-4-2-3-17(9-19)10-21(33)5-7-24(25,26)27/h2-4,6,8-9,11-14,16H,5,7,10,15H2,1H3/b30-12+
InChIKeyLJAZEGOOYFYFBH-PNQUVVCRSA-N
XLogP4.74
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081534) is 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is Cn1cncc1CO/N=C/c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is LJAZEGOOYFYFBH-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-31-16-28-13-20(31)15-34-30-12-18-6-8-32-22(14-29-23(32)11-18)19-4-2-3-17(9-19)10-21(33)5-7-24(25,26)27/h2-4,6,8-9,11-14,16H,5,7,10,15H2,1H3/b30-12+.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 469.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[(E)-(3-methylimidazol-4-yl)methoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).