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

C22H25BrFN5O — CID 45376446

IUPAC8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNCCCCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C22H25BrFN5O/c23-21-17-6-5-13-26-18(17)19(27-12-4-2-1-3-11-25)20(29-21)22(30)28-14-15-7-9-16(24)10-8-15/h5-10,13,27H,1-4,11-12,14,25H2,(H,28,30)
InChIKeyCBTCNCYOLDBFCF-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.39
Rot. Bonds10

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

8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376446) has the molecular formula C22H25BrFN5O and a molecular weight of 474.38 g/mol. Its IUPAC name is 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376446
Molecular FormulaC22H25BrFN5O
Molecular Weight474.38 g/mol
Exact Mass473.12
IUPAC Name8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNCCCCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C22H25BrFN5O/c23-21-17-6-5-13-26-18(17)19(27-12-4-2-1-3-11-25)20(29-21)22(30)28-14-15-7-9-16(24)10-8-15/h5-10,13,27H,1-4,11-12,14,25H2,(H,28,30)
InChIKeyCBTCNCYOLDBFCF-UHFFFAOYSA-N
XLogP4.39
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376446) is 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is NCCCCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is CBTCNCYOLDBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O/c23-21-17-6-5-13-26-18(17)19(27-12-4-2-1-3-11-25)20(29-21)22(30)28-14-15-7-9-16(24)10-8-15/h5-10,13,27H,1-4,11-12,14,25H2,(H,28,30).
What are the key properties of 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-aminohexylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).