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

C23H22FN5O4S — CID 24986572

IUPAC[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C23H22FN5O4S/c1-28(2)34(31,32)33-18-8-4-7-16(12-18)23(21(30)29(3)22(25)27-23)17-9-10-20(24)19(13-17)15-6-5-11-26-14-15/h4-14H,1-3H3,(H2,25,27)
InChIKeyKXNAQYFBNXLLNR-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.10
Rot. Bonds6

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

[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate (PubChem CID 24986572) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
PubChem CID24986572
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Name[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C23H22FN5O4S/c1-28(2)34(31,32)33-18-8-4-7-16(12-18)23(21(30)29(3)22(25)27-23)17-9-10-20(24)19(13-17)15-6-5-11-26-14-15/h4-14H,1-3H3,(H2,25,27)
InChIKeyKXNAQYFBNXLLNR-UHFFFAOYSA-N
XLogP2.10
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate (CID 24986572) is [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-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(-c3cccnc3)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
The InChIKey is KXNAQYFBNXLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-28(2)34(31,32)33-18-8-4-7-16(12-18)23(21(30)29(3)22(25)27-23)17-9-10-20(24)19(13-17)15-6-5-11-26-14-15/h4-14H,1-3H3,(H2,25,27).
What are the key properties of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate?
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate has a molecular weight of 483.53 g/mol, XLogP of 2.10, 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-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 24986572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).