N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

C26H25F3N4O3 — CID 19434937

IUPACN-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C26H25F3N4O3/c1-26(2,3)25(35)32-19-6-5-15(11-16(19)27)21-13-20(34)22-23(17(28)12-18(29)24(22)36-21)31-7-4-9-33-10-8-30-14-33/h5-6,8,10-14,31H,4,7,9H2,1-3H3,(H,32,35)
InChIKeyVQLUNLWFOQIHOQ-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.56
Rot. Bonds7

About N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434937) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID19434937
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC NameN-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C26H25F3N4O3/c1-26(2,3)25(35)32-19-6-5-15(11-16(19)27)21-13-20(34)22-23(17(28)12-18(29)24(22)36-21)31-7-4-9-33-10-8-30-14-33/h5-6,8,10-14,31H,4,7,9H2,1-3H3,(H,32,35)
InChIKeyVQLUNLWFOQIHOQ-UHFFFAOYSA-N
XLogP5.56
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434937) is N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is VQLUNLWFOQIHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-26(2,3)25(35)32-19-6-5-15(11-16(19)27)21-13-20(34)22-23(17(28)12-18(29)24(22)36-21)31-7-4-9-33-10-8-30-14-33/h5-6,8,10-14,31H,4,7,9H2,1-3H3,(H,32,35).
What are the key properties of N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 498.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6,8-difluoro-5-(3-imidazol-1-ylpropylamino)-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).