2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one

C23H25FN6O — CID 56678998

IUPAC2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one
SMILESCC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIInChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28)
InChIKeyKBZBWMIJRAOKSO-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.16
Rot. Bonds6

About 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one

2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one (PubChem CID 56678998) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one
PubChem CID56678998
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one
SMILESCC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIInChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28)
InChIKeyKBZBWMIJRAOKSO-UHFFFAOYSA-N
XLogP3.16
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one (CID 56678998) is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one is CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1.
What is the InChIKey of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one?
The InChIKey is KBZBWMIJRAOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28).
What are the key properties of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one?
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one has a molecular weight of 420.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]imidazol-4-one is sourced from PubChem (CID 56678998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).