4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione

C22H17FN4O2S — CID 139824759

IUPAC4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione
SMILES[N-]=[N+]=NCSc1ccc(C(=O)CC(C(=O)c2ccc(F)cc2)c2ccncc2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-18-5-1-17(2-6-18)22(29)20(15-9-11-25-12-10-15)13-21(28)16-3-7-19(8-4-16)30-14-26-27-24/h1-12,20H,13-14H2
InChIKeyGXGAPSIHGMCPRI-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.82
Rot. Bonds9

About 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione

4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione (PubChem CID 139824759) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione
PubChem CID139824759
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione
SMILES[N-]=[N+]=NCSc1ccc(C(=O)CC(C(=O)c2ccc(F)cc2)c2ccncc2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-18-5-1-17(2-6-18)22(29)20(15-9-11-25-12-10-15)13-21(28)16-3-7-19(8-4-16)30-14-26-27-24/h1-12,20H,13-14H2
InChIKeyGXGAPSIHGMCPRI-UHFFFAOYSA-N
XLogP5.82
TPSA95.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
2-azido-1-pyridin-4-ylethanone
CID 98883069
4-naphthalen-2-yl-4-oxo-3-pyridin-4-ylbutanoic acid
CID 22185202
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
CID 18369422
2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone
CID 59084356
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
2-azido-1-(4-fluorophenyl)propan-1-one
CID 15889768
1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 68860204
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
CID 2318138
ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate
CID 123462184

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione?
The IUPAC name of 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione (CID 139824759) is 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione.
What is the SMILES notation for 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione?
The canonical SMILES for 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione is [N-]=[N+]=NCSc1ccc(C(=O)CC(C(=O)c2ccc(F)cc2)c2ccncc2)cc1.
What is the InChIKey of 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione?
The InChIKey is GXGAPSIHGMCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-18-5-1-17(2-6-18)22(29)20(15-9-11-25-12-10-15)13-21(28)16-3-7-19(8-4-16)30-14-26-27-24/h1-12,20H,13-14H2.
What are the key properties of 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione?
4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione has a molecular weight of 420.47 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 139824759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).