[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate

C19H16BrFN4O3 — CID 45376309

IUPAC[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate
SMILESCC(=O)OCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C19H16BrFN4O3/c1-11(26)28-10-24-16-15-14(3-2-8-22-15)18(20)25-17(16)19(27)23-9-12-4-6-13(21)7-5-12/h2-8,24H,9-10H2,1H3,(H,23,27)
InChIKeyJARZALKTSBJQGF-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.39
Rot. Bonds6

About [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate

[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate (PubChem CID 45376309) has the molecular formula C19H16BrFN4O3 and a molecular weight of 447.26 g/mol. Its IUPAC name is [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate.

Molecular Properties

Compound Name[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate
PubChem CID45376309
Molecular FormulaC19H16BrFN4O3
Molecular Weight447.26 g/mol
Exact Mass446.04
IUPAC Name[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate
SMILESCC(=O)OCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C19H16BrFN4O3/c1-11(26)28-10-24-16-15-14(3-2-8-22-15)18(20)25-17(16)19(27)23-9-12-4-6-13(21)7-5-12/h2-8,24H,9-10H2,1H3,(H,23,27)
InChIKeyJARZALKTSBJQGF-UHFFFAOYSA-N
XLogP3.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376308
Methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
CID 45376310
8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376311
5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
CID 45376447
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376448
Tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate
CID 45376576
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 72191847
8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide
CID 45376709
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-chlorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376710
5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide
CID 71452037
4-(2-fluoroanilino)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-methyl-1,7-naphthyridine-2-carboxamide
CID 168270017
4-(2-fluoroanilino)-N-(2-methoxyethyl)-6-methyl-1,7-naphthyridine-2-carboxamide
CID 168273800

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate?
The IUPAC name of [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate (CID 45376309) is [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate.
What is the SMILES notation for [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate?
The canonical SMILES for [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate is CC(=O)OCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate?
The InChIKey is JARZALKTSBJQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O3/c1-11(26)28-10-24-16-15-14(3-2-8-22-15)18(20)25-17(16)19(27)23-9-12-4-6-13(21)7-5-12/h2-8,24H,9-10H2,1H3,(H,23,27).
What are the key properties of [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate?
[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate has a molecular weight of 447.26 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate is sourced from PubChem (CID 45376309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).