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

C29H36F3N5O2 — CID 58081504

IUPAC5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCCCN1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C29H36F3N5O2/c1-2-10-35-13-15-36(16-14-35)11-4-17-39-34-21-24-8-12-37-27(22-33-28(37)20-24)25-6-3-5-23(18-25)19-26(38)7-9-29(30,31)32/h3,5-6,8,12,18,20-22H,2,4,7,9-11,13-17,19H2,1H3/b34-21-
InChIKeyWRNCPUCJPLFXRO-ZXSNDDASSA-N
MW543.63 g/mol
LogP5.22
Rot. Bonds13

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

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081504) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-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-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
PubChem CID58081504
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCCCN1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C29H36F3N5O2/c1-2-10-35-13-15-36(16-14-35)11-4-17-39-34-21-24-8-12-37-27(22-33-28(37)20-24)25-6-3-5-23(18-25)19-26(38)7-9-29(30,31)32/h3,5-6,8,12,18,20-22H,2,4,7,9-11,13-17,19H2,1H3/b34-21-
InChIKeyWRNCPUCJPLFXRO-ZXSNDDASSA-N
XLogP5.22
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.22
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-propylpiperazin-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-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081504) is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CCCN1CCN(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-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is WRNCPUCJPLFXRO-ZXSNDDASSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-2-10-35-13-15-36(16-14-35)11-4-17-39-34-21-24-8-12-37-27(22-33-28(37)20-24)25-6-3-5-23(18-25)19-26(38)7-9-29(30,31)32/h3,5-6,8,12,18,20-22H,2,4,7,9-11,13-17,19H2,1H3/b34-21-.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[(Z)-3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 543.63 g/mol, XLogP of 5.22, 13 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-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).