4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one

C26H23F6N7O — CID 51036135

IUPAC4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc(N)c(C(F)(F)F)c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H23F6N7O/c1-37-14-22(20-11-15(4-5-35-20)16-10-19(26(30,31)32)23(33)36-13-16)39(24(37)40)17-2-3-21(18(12-17)25(27,28)29)38-8-6-34-7-9-38/h2-5,10-14,34H,6-9H2,1H3,(H2,33,36)
InChIKeyKWPBQSJDUURWIQ-UHFFFAOYSA-N
MW563.51 g/mol
LogP4.33
Rot. Bonds4

About 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one

4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 51036135) has the molecular formula C26H23F6N7O and a molecular weight of 563.51 g/mol. Its IUPAC name is 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
PubChem CID51036135
Molecular FormulaC26H23F6N7O
Molecular Weight563.51 g/mol
Exact Mass563.19
IUPAC Name4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc(N)c(C(F)(F)F)c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H23F6N7O/c1-37-14-22(20-11-15(4-5-35-20)16-10-19(26(30,31)32)23(33)36-13-16)39(24(37)40)17-2-3-21(18(12-17)25(27,28)29)38-8-6-34-7-9-38/h2-5,10-14,34H,6-9H2,1H3,(H2,33,36)
InChIKeyKWPBQSJDUURWIQ-UHFFFAOYSA-N
XLogP4.33
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The IUPAC name of 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one (CID 51036135) is 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one is Cn1cc(-c2cc(-c3cnc(N)c(C(F)(F)F)c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The InChIKey is KWPBQSJDUURWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N7O/c1-37-14-22(20-11-15(4-5-35-20)16-10-19(26(30,31)32)23(33)36-13-16)39(24(37)40)17-2-3-21(18(12-17)25(27,28)29)38-8-6-34-7-9-38/h2-5,10-14,34H,6-9H2,1H3,(H2,33,36).
What are the key properties of 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 563.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 51036135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).