1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one

C28H23F6N7O — CID 87251576

IUPAC1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H23F6N7O/c1-39-15-24(22-11-16(4-5-36-22)17-10-19-21(28(32,33)34)14-38-25(19)37-13-17)41(26(39)42)18-2-3-23(20(12-18)27(29,30)31)40-8-6-35-7-9-40/h2-5,10-15,35H,6-9H2,1H3,(H,37,38)
InChIKeyMWGLHEKUJSCJAU-UHFFFAOYSA-N
MW587.53 g/mol
LogP5.23
Rot. Bonds4

About 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one

1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one (PubChem CID 87251576) has the molecular formula C28H23F6N7O and a molecular weight of 587.53 g/mol. Its IUPAC name is 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
PubChem CID87251576
Molecular FormulaC28H23F6N7O
Molecular Weight587.53 g/mol
Exact Mass587.19
IUPAC Name1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H23F6N7O/c1-39-15-24(22-11-16(4-5-36-22)17-10-19-21(28(32,33)34)14-38-25(19)37-13-17)41(26(39)42)18-2-3-23(20(12-18)27(29,30)31)40-8-6-35-7-9-40/h2-5,10-15,35H,6-9H2,1H3,(H,37,38)
InChIKeyMWGLHEKUJSCJAU-UHFFFAOYSA-N
XLogP5.23
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one (CID 87251576) is 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one is Cn1cc(-c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one?
The InChIKey is MWGLHEKUJSCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O/c1-39-15-24(22-11-16(4-5-36-22)17-10-19-21(28(32,33)34)14-38-25(19)37-13-17)41(26(39)42)18-2-3-23(20(12-18)27(29,30)31)40-8-6-35-7-9-40/h2-5,10-15,35H,6-9H2,1H3,(H,37,38).
What are the key properties of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one?
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one has a molecular weight of 587.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one is sourced from PubChem (CID 87251576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).