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

C21H21BrFN5O — CID 45376447

IUPAC5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NC1CCNCC1
InChIInChI=1S/C21H21BrFN5O/c22-20-16-2-1-9-25-17(16)18(27-15-7-10-24-11-8-15)19(28-20)21(29)26-12-13-3-5-14(23)6-4-13/h1-6,9,15,24,27H,7-8,10-12H2,(H,26,29)
InChIKeyIGJYNUHXOFRDGF-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.63
Rot. Bonds5

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

5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide (PubChem CID 45376447) has the molecular formula C21H21BrFN5O and a molecular weight of 458.34 g/mol. Its IUPAC name is 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
PubChem CID45376447
Molecular FormulaC21H21BrFN5O
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NC1CCNCC1
InChIInChI=1S/C21H21BrFN5O/c22-20-16-2-1-9-25-17(16)18(27-15-7-10-24-11-8-15)19(28-20)21(29)26-12-13-3-5-14(23)6-4-13/h1-6,9,15,24,27H,7-8,10-12H2,(H,26,29)
InChIKeyIGJYNUHXOFRDGF-UHFFFAOYSA-N
XLogP3.63
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide (CID 45376447) is 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NC1CCNCC1.
What is the InChIKey of 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide?
The InChIKey is IGJYNUHXOFRDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O/c22-20-16-2-1-9-25-17(16)18(27-15-7-10-24-11-8-15)19(28-20)21(29)26-12-13-3-5-14(23)6-4-13/h1-6,9,15,24,27H,7-8,10-12H2,(H,26,29).
What are the key properties of 5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide?
5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.63, 5 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-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).