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

C48H38F2N10O2 — CID 146622747

IUPAC2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4cncc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cccc(CF)n6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C48H38F2N10O2/c1-4-9-30-17-34(25-53-23-30)32-11-6-13-37(19-32)47(43(61)59(3)45(51)57-47)39-21-36(27-55-28-39)41(50)29-60-44(62)48(58-46(60)52,42-16-8-15-40(22-49)56-42)38-14-7-12-33(20-38)35-18-31(10-5-2)24-54-26-35/h6-8,11-21,23-28,41H,22,29H2,1-3H3,(H2,51,57)(H2,52,58)
InChIKeyPPTVXAMOSVAASX-UHFFFAOYSA-N
MW824.90 g/mol
LogP5.95
Rot. Bonds10

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

2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (PubChem CID 146622747) has the molecular formula C48H38F2N10O2 and a molecular weight of 824.90 g/mol. Its IUPAC name is 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
PubChem CID146622747
Molecular FormulaC48H38F2N10O2
Molecular Weight824.90 g/mol
Exact Mass824.31
IUPAC Name2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one
SMILESCC#Cc1cncc(-c2cccc(C3(c4cncc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cccc(CF)n6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C48H38F2N10O2/c1-4-9-30-17-34(25-53-23-30)32-11-6-13-37(19-32)47(43(61)59(3)45(51)57-47)39-21-36(27-55-28-39)41(50)29-60-44(62)48(58-46(60)52,42-16-8-15-40(22-49)56-42)38-14-7-12-33(20-38)35-18-31(10-5-2)24-54-26-35/h6-8,11-21,23-28,41H,22,29H2,1-3H3,(H2,51,57)(H2,52,58)
InChIKeyPPTVXAMOSVAASX-UHFFFAOYSA-N
XLogP5.95
TPSA168.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.90
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one (CID 146622747) is 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is CC#Cc1cncc(-c2cccc(C3(c4cncc(C(F)CN5C(=O)C(c6cccc(-c7cncc(C#CC)c7)c6)(c6cccc(CF)n6)N=C5N)c4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
The InChIKey is PPTVXAMOSVAASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F2N10O2/c1-4-9-30-17-34(25-53-23-30)32-11-6-13-37(19-32)47(43(61)59(3)45(51)57-47)39-21-36(27-55-28-39)41(50)29-60-44(62)48(58-46(60)52,42-16-8-15-40(22-49)56-42)38-14-7-12-33(20-38)35-18-31(10-5-2)24-54-26-35/h6-8,11-21,23-28,41H,22,29H2,1-3H3,(H2,51,57)(H2,52,58).
What are the key properties of 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one?
2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one has a molecular weight of 824.90 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[5-[2-amino-1-methyl-5-oxo-4-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-yl]-3-pyridinyl]-2-fluoroethyl]-5-[6-(fluoromethyl)-2-pyridinyl]-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one is sourced from PubChem (CID 146622747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).