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

C26H23BrFN5O2 — CID 45376311

IUPAC8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12)c1ccccc1
InChIInChI=1S/C26H23BrFN5O2/c27-24-20-8-4-13-29-21(20)22(30-14-5-15-31-25(34)18-6-2-1-3-7-18)23(33-24)26(35)32-16-17-9-11-19(28)12-10-17/h1-4,6-13,30H,5,14-16H2,(H,31,34)(H,32,35)
InChIKeyHNJYBIOEIBAPDA-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.69
Rot. Bonds9

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

8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376311) has the molecular formula C26H23BrFN5O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376311
Molecular FormulaC26H23BrFN5O2
Molecular Weight536.41 g/mol
Exact Mass535.10
IUPAC Name8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12)c1ccccc1
InChIInChI=1S/C26H23BrFN5O2/c27-24-20-8-4-13-29-21(20)22(30-14-5-15-31-25(34)18-6-2-1-3-7-18)23(33-24)26(35)32-16-17-9-11-19(28)12-10-17/h1-4,6-13,30H,5,14-16H2,(H,31,34)(H,32,35)
InChIKeyHNJYBIOEIBAPDA-UHFFFAOYSA-N
XLogP4.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.69
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-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376311) is 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is O=C(NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12)c1ccccc1.
What is the InChIKey of 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is HNJYBIOEIBAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O2/c27-24-20-8-4-13-29-21(20)22(30-14-5-15-31-25(34)18-6-2-1-3-7-18)23(33-24)26(35)32-16-17-9-11-19(28)12-10-17/h1-4,6-13,30H,5,14-16H2,(H,31,34)(H,32,35).
What are the key properties of 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 536.41 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).