[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

C21H15ClF2N4O4S — CID 87682468

IUPAC[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4ccnc(Cl)c4F)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-13-5-2-11(3-6-13)21(19(29)27-20(25)28-21)12-4-7-16(23)15(10-12)14-8-9-26-18(22)17(14)24/h2-10H,1H3,(H3,25,27,28,29)
InChIKeyUWDHNYTWWNEXNX-UHFFFAOYSA-N
MW492.89 g/mol
LogP2.71
Rot. Bonds5

About [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87682468) has the molecular formula C21H15ClF2N4O4S and a molecular weight of 492.89 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
PubChem CID87682468
Molecular FormulaC21H15ClF2N4O4S
Molecular Weight492.89 g/mol
Exact Mass492.05
IUPAC Name[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4ccnc(Cl)c4F)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-13-5-2-11(3-6-13)21(19(29)27-20(25)28-21)12-4-7-16(23)15(10-12)14-8-9-26-18(22)17(14)24/h2-10H,1H3,(H3,25,27,28,29)
InChIKeyUWDHNYTWWNEXNX-UHFFFAOYSA-N
XLogP2.71
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(4-fluoro-3-pyridin-3-ylphenyl)-3-methylimidazol-4-one
CID 11576568
[4-[5-Amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
CID 24897349
[4-[5-Amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
CID 24897351
[3-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
CID 24986217
[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
CID 24986222
4-{2-Amino-4-[3-(5-chloropyridin-3-yl)-4-fluorophenyl]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl}phenyl trifluoromethanesulfonate
CID 24986224
[4-[2-Amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986226
[4-[2-Amino-4-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986228
[4-[2-Amino-4-[3-(4-chloropyridin-2-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986230
[4-[2-Amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24986231
4-[2-Amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-propyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 24986236
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] N,N-dimethylsulfamate
CID 24986572

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (CID 87682468) is [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4ccnc(Cl)c4F)c3)N=C(N)NC2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is UWDHNYTWWNEXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-13-5-2-11(3-6-13)21(19(29)27-20(25)28-21)12-4-7-16(23)15(10-12)14-8-9-26-18(22)17(14)24/h2-10H,1H3,(H3,25,27,28,29).
What are the key properties of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 492.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87682468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).