5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide

C20H21BrFN5O — CID 71452037

IUPAC5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide
SMILESCNCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C20H21BrFN5O/c1-23-9-3-11-25-17-16-15(4-2-10-24-16)19(21)27-18(17)20(28)26-12-13-5-7-14(22)8-6-13/h2,4-8,10,23,25H,3,9,11-12H2,1H3,(H,26,28)
InChIKeyZZZJDPAUPRELIQ-UHFFFAOYSA-N
MW446.32 g/mol
LogP3.48
Rot. Bonds8

About 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide

5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide (PubChem CID 71452037) has the molecular formula C20H21BrFN5O and a molecular weight of 446.32 g/mol. Its IUPAC name is 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide
PubChem CID71452037
Molecular FormulaC20H21BrFN5O
Molecular Weight446.32 g/mol
Exact Mass445.09
IUPAC Name5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide
SMILESCNCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C20H21BrFN5O/c1-23-9-3-11-25-17-16-15(4-2-10-24-16)19(21)27-18(17)20(28)26-12-13-5-7-14(22)8-6-13/h2,4-8,10,23,25H,3,9,11-12H2,1H3,(H,26,28)
InChIKeyZZZJDPAUPRELIQ-UHFFFAOYSA-N
XLogP3.48
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide (CID 71452037) is 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide is CNCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide?
The InChIKey is ZZZJDPAUPRELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O/c1-23-9-3-11-25-17-16-15(4-2-10-24-16)19(21)27-18(17)20(28)26-12-13-5-7-14(22)8-6-13/h2,4-8,10,23,25H,3,9,11-12H2,1H3,(H,26,28).
What are the key properties of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide?
5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 71452037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).