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

C26H29F3N4O2 — CID 58081474

IUPAC5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(/C=N\OCCCN4CCCC4)ccn23)c1
InChIInChI=1S/C26H29F3N4O2/c27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2/b31-18-
InChIKeyDZVOPXISYZKNRM-MNBJERMJSA-N
MW486.54 g/mol
LogP5.29
Rot. Bonds11

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

5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081474) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
PubChem CID58081474
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(/C=N\OCCCN4CCCC4)ccn23)c1
InChIInChI=1S/C26H29F3N4O2/c27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2/b31-18-
InChIKeyDZVOPXISYZKNRM-MNBJERMJSA-N
XLogP5.29
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081474) is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]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-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(/C=N\OCCCN4CCCC4)ccn23)c1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is DZVOPXISYZKNRM-MNBJERMJSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2/b31-18-.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 486.54 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-pyrrolidin-1-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).