5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C27H32F3N5O2 — CID 58081464

IUPAC5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCN1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C27H32F3N5O2/c1-33-11-13-34(14-12-33)9-3-15-37-32-19-22-7-10-35-25(20-31-26(35)18-22)23-5-2-4-21(16-23)17-24(36)6-8-27(28,29)30/h2,4-5,7,10,16,18-20H,3,6,8-9,11-15,17H2,1H3/b32-19-
InChIKeyVSWHNAKNIQSCIO-MZFJOGFUSA-N
MW515.58 g/mol
LogP4.44
Rot. Bonds11

About 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081464) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
PubChem CID58081464
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC Name5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCN1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C27H32F3N5O2/c1-33-11-13-34(14-12-33)9-3-15-37-32-19-22-7-10-35-25(20-31-26(35)18-22)23-5-2-4-21(16-23)17-24(36)6-8-27(28,29)30/h2,4-5,7,10,16,18-20H,3,6,8-9,11-15,17H2,1H3/b32-19-
InChIKeyVSWHNAKNIQSCIO-MZFJOGFUSA-N
XLogP4.44
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081464) is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CN1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is VSWHNAKNIQSCIO-MZFJOGFUSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-33-11-13-34(14-12-33)9-3-15-37-32-19-22-7-10-35-25(20-31-26(35)18-22)23-5-2-4-21(16-23)17-24(36)6-8-27(28,29)30/h2,4-5,7,10,16,18-20H,3,6,8-9,11-15,17H2,1H3/b32-19-.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 515.58 g/mol, XLogP of 4.44, 11 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-[(Z)-3-(4-methylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).