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

C20H21BrFN5O3S — CID 45376445

IUPAC5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide
SMILESCS(=O)(=O)NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C20H21BrFN5O3S/c1-31(29,30)26-11-3-10-24-17-16-15(4-2-9-23-16)19(21)27-18(17)20(28)25-12-13-5-7-14(22)8-6-13/h2,4-9,24,26H,3,10-12H2,1H3,(H,25,28)
InChIKeyYVWWMGWEGJOWKS-UHFFFAOYSA-N
MW510.39 g/mol
LogP2.81
Rot. Bonds9

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

5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376445) has the molecular formula C20H21BrFN5O3S and a molecular weight of 510.39 g/mol. Its IUPAC name is 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide
PubChem CID45376445
Molecular FormulaC20H21BrFN5O3S
Molecular Weight510.39 g/mol
Exact Mass509.05
IUPAC Name5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide
SMILESCS(=O)(=O)NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C20H21BrFN5O3S/c1-31(29,30)26-11-3-10-24-17-16-15(4-2-9-23-16)19(21)27-18(17)20(28)25-12-13-5-7-14(22)8-6-13/h2,4-9,24,26H,3,10-12H2,1H3,(H,25,28)
InChIKeyYVWWMGWEGJOWKS-UHFFFAOYSA-N
XLogP2.81
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfinamido)propylamino]-1,6-naphthyridine-7-carboxamide
CID 143966540
8-(2-aminoethylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376182
5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
CID 45376447
5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide
CID 143966541
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide
CID 45376979
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
N-[(3,5-difluorophenyl)methyl]-8-hydroxy-5-methylsulfonyl-1,6-naphthyridine-7-carboxamide
CID 22346274
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 71514684
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376840
tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
CID 22346313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide (CID 45376445) is 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide is CS(=O)(=O)NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide?
The InChIKey is YVWWMGWEGJOWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O3S/c1-31(29,30)26-11-3-10-24-17-16-15(4-2-9-23-16)19(21)27-18(17)20(28)25-12-13-5-7-14(22)8-6-13/h2,4-9,24,26H,3,10-12H2,1H3,(H,25,28).
What are the key properties of 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide?
5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).