[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate

C30H25F3N6O3 — CID 67239144

IUPAC[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(C(=O)NCCCn4ccnc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C30H25F3N6O3/c31-30(32,33)29(41)42-27(34)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)17-23-24(38-25)11-13-36-26(23)28(40)37-12-4-15-39-16-14-35-18-39/h1-3,5-11,13-14,16-18,27H,4,12,15,34H2,(H,37,40)
InChIKeyFWHPWURDIPUMCG-UHFFFAOYSA-N
MW574.56 g/mol
LogP5.04
Rot. Bonds9

About [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate

[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67239144) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID67239144
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(C(=O)NCCCn4ccnc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C30H25F3N6O3/c31-30(32,33)29(41)42-27(34)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)17-23-24(38-25)11-13-36-26(23)28(40)37-12-4-15-39-16-14-35-18-39/h1-3,5-11,13-14,16-18,27H,4,12,15,34H2,(H,37,40)
InChIKeyFWHPWURDIPUMCG-UHFFFAOYSA-N
XLogP5.04
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (CID 67239144) is [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(C(=O)NCCCn4ccnc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is FWHPWURDIPUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c31-30(32,33)29(41)42-27(34)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)17-23-24(38-25)11-13-36-26(23)28(40)37-12-4-15-39-16-14-35-18-39/h1-3,5-11,13-14,16-18,27H,4,12,15,34H2,(H,37,40).
What are the key properties of [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 574.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[5-(3-imidazol-1-ylpropylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67239144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).