[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate

C23H21F2N5O4S — CID 24986217

IUPAC[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C23H21F2N5O4S/c1-29(2)35(32,33)34-16-7-4-6-14(12-16)23(21(31)30(3)22(26)28-23)15-9-10-19(24)18(13-15)17-8-5-11-27-20(17)25/h4-13H,1-3H3,(H2,26,28)
InChIKeyYUQNKELOMQTBKV-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.24
Rot. Bonds6

About [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate

[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate (PubChem CID 24986217) has the molecular formula C23H21F2N5O4S and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
PubChem CID24986217
Molecular FormulaC23H21F2N5O4S
Molecular Weight501.52 g/mol
Exact Mass501.13
IUPAC Name[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C23H21F2N5O4S/c1-29(2)35(32,33)34-16-7-4-6-14(12-16)23(21(31)30(3)22(26)28-23)15-9-10-19(24)18(13-15)17-8-5-11-27-20(17)25/h4-13H,1-3H3,(H2,26,28)
InChIKeyYUQNKELOMQTBKV-UHFFFAOYSA-N
XLogP2.24
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The IUPAC name of [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate (CID 24986217) is [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate is CN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The InChIKey is YUQNKELOMQTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4S/c1-29(2)35(32,33)34-16-7-4-6-14(12-16)23(21(31)30(3)22(26)28-23)15-9-10-19(24)18(13-15)17-8-5-11-27-20(17)25/h4-13H,1-3H3,(H2,26,28).
What are the key properties of [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate has a molecular weight of 501.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 24986217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).