2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one

C24H20FN5O — CID 153495971

IUPAC2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4cccc(CF)n4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H20FN5O/c1-3-6-16-11-18(15-27-14-16)17-7-4-8-19(12-17)24(22(31)30(2)23(26)29-24)21-10-5-9-20(13-25)28-21/h4-5,7-12,14-15H,13H2,1-2H3,(H2,26,29)
InChIKeyCFRWNIORKLBEKR-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.01
Rot. Bonds4

About 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one

2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (PubChem CID 153495971) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
PubChem CID153495971
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4cccc(CF)n4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H20FN5O/c1-3-6-16-11-18(15-27-14-16)17-7-4-8-19(12-17)24(22(31)30(2)23(26)29-24)21-10-5-9-20(13-25)28-21/h4-5,7-12,14-15H,13H2,1-2H3,(H2,26,29)
InChIKeyCFRWNIORKLBEKR-UHFFFAOYSA-N
XLogP3.01
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (CID 153495971) is 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is CC#Cc1cncc(-c2cccc(C3(c4cccc(CF)n4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The InChIKey is CFRWNIORKLBEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-3-6-16-11-18(15-27-14-16)17-7-4-8-19(12-17)24(22(31)30(2)23(26)29-24)21-10-5-9-20(13-25)28-21/h4-5,7-12,14-15H,13H2,1-2H3,(H2,26,29).
What are the key properties of 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one has a molecular weight of 413.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-(fluoromethyl)-2-pyridinyl]-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is sourced from PubChem (CID 153495971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).