5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one

C31H29F2N7O — CID 142917534

IUPAC5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one
SMILESO=C1N(CCCN2CCN(c3ncccn3)CC2)C(c2ccccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F2N7O/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)29(41)40(28(37-31)27-5-1-2-14-34-27)18-4-17-38-19-21-39(22-20-38)30-35-15-3-16-36-30/h1-3,5-16H,4,17-22H2
InChIKeyCZDRERFBUIQMOS-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.89
Rot. Bonds8

About 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one (PubChem CID 142917534) has the molecular formula C31H29F2N7O and a molecular weight of 553.62 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one
PubChem CID142917534
Molecular FormulaC31H29F2N7O
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC Name5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one
SMILESO=C1N(CCCN2CCN(c3ncccn3)CC2)C(c2ccccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F2N7O/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)29(41)40(28(37-31)27-5-1-2-14-34-27)18-4-17-38-19-21-39(22-20-38)30-35-15-3-16-36-30/h1-3,5-16H,4,17-22H2
InChIKeyCZDRERFBUIQMOS-UHFFFAOYSA-N
XLogP3.89
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one (CID 142917534) is 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one is O=C1N(CCCN2CCN(c3ncccn3)CC2)C(c2ccccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one?
The InChIKey is CZDRERFBUIQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)29(41)40(28(37-31)27-5-1-2-14-34-27)18-4-17-38-19-21-39(22-20-38)30-35-15-3-16-36-30/h1-3,5-16H,4,17-22H2.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one has a molecular weight of 553.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazol-4-one is sourced from PubChem (CID 142917534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).