fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate

C19H24ClFN4O4S — CID 165117453

IUPACfluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
SMILESCC[C@@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H24ClFN4O4S/c1-5-15(24-30(27)19(2,3)4)13-7-23-17(14-8-22-16(20)6-12(13)14)28-11-9-25(10-11)18(26)29-21/h6-8,11,15,24H,5,9-10H2,1-4H3/t15-,30?/m1/s1
InChIKeyDYLZUUKPPLUUHN-BBUZXQMBSA-N
MW458.94 g/mol
LogP3.87
Rot. Bonds6

About fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate

fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate (PubChem CID 165117453) has the molecular formula C19H24ClFN4O4S and a molecular weight of 458.94 g/mol. Its IUPAC name is fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namefluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
PubChem CID165117453
Molecular FormulaC19H24ClFN4O4S
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC Namefluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
SMILESCC[C@@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H24ClFN4O4S/c1-5-15(24-30(27)19(2,3)4)13-7-23-17(14-8-22-16(20)6-12(13)14)28-11-9-25(10-11)18(26)29-21/h6-8,11,15,24H,5,9-10H2,1-4H3/t15-,30?/m1/s1
InChIKeyDYLZUUKPPLUUHN-BBUZXQMBSA-N
XLogP3.87
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate with MolForge

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Related Compounds

(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
CID 166483423
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379
tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
CID 175588956
[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 167211971
tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
CID 171728017
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 165117838
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 165117507
1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)ethane-1,1-diol
CID 166484349
2-[1-(azetidin-3-yloxy)-6-chloro-2,7-naphthyridin-4-yl]propan-2-ol
CID 165117608
1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone
CID 166484237
2-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-2-amine;methylsulfinylmethane
CID 166484011
1-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-1-amine;ethane;methylsulfanylmethane
CID 166483791

Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate (CID 165117453) is fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate is CC[C@@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12.
What is the InChIKey of fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The InChIKey is DYLZUUKPPLUUHN-BBUZXQMBSA-N. The full InChI is InChI=1S/C19H24ClFN4O4S/c1-5-15(24-30(27)19(2,3)4)13-7-23-17(14-8-22-16(20)6-12(13)14)28-11-9-25(10-11)18(26)29-21/h6-8,11,15,24H,5,9-10H2,1-4H3/t15-,30?/m1/s1.
What are the key properties of fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 165117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).