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

C24H18F3N5O — CID 146622520

IUPAC2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccc(C(F)(F)F)cn4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H18F3N5O/c1-3-5-15-10-17(13-29-12-15)16-6-4-7-18(11-16)23(21(33)32(2)22(28)31-23)20-9-8-19(14-30-20)24(25,26)27/h4,6-14H,1-2H3,(H2,28,31)
InChIKeyFMAFRKSHXNSWCB-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.56
Rot. Bonds3

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

2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one (PubChem CID 146622520) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
PubChem CID146622520
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccc(C(F)(F)F)cn4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H18F3N5O/c1-3-5-15-10-17(13-29-12-15)16-6-4-7-18(11-16)23(21(33)32(2)22(28)31-23)20-9-8-19(14-30-20)24(25,26)27/h4,6-14H,1-2H3,(H2,28,31)
InChIKeyFMAFRKSHXNSWCB-UHFFFAOYSA-N
XLogP3.56
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.56
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-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one?
The IUPAC name of 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one (CID 146622520) is 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one.
What is the SMILES notation for 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one?
The canonical SMILES for 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one is CC#Cc1cncc(-c2cccc(C3(c4ccc(C(F)(F)F)cn4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one?
The InChIKey is FMAFRKSHXNSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-3-5-15-10-17(13-29-12-15)16-6-4-7-18(11-16)23(21(33)32(2)22(28)31-23)20-9-8-19(14-30-20)24(25,26)27/h4,6-14H,1-2H3,(H2,28,31).
What are the key properties of 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one?
2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one has a molecular weight of 449.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one is sourced from PubChem (CID 146622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).