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

C21H16F2N4O4S — CID 24986222

IUPAC[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H16F2N4O4S/c1-32(29,30)31-14-7-4-12(5-8-14)21(19(28)26-20(24)27-21)13-6-9-17(22)16(11-13)15-3-2-10-25-18(15)23/h2-11H,1H3,(H3,24,26,27,28)/t21-/m0/s1
InChIKeyNAAYOLDXFZDQMI-NRFANRHFSA-N
MW458.45 g/mol
LogP2.05
Rot. Bonds5

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

[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986222) has the molecular formula C21H16F2N4O4S and a molecular weight of 458.45 g/mol. Its IUPAC name is [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986222
Molecular FormulaC21H16F2N4O4S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC Name[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H16F2N4O4S/c1-32(29,30)31-14-7-4-12(5-8-14)21(19(28)26-20(24)27-21)13-6-9-17(22)16(11-13)15-3-2-10-25-18(15)23/h2-11H,1H3,(H3,24,26,27,28)/t21-/m0/s1
InChIKeyNAAYOLDXFZDQMI-NRFANRHFSA-N
XLogP2.05
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.05
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-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11532248
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(4-methyl-3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11538592
2-amino-4-(3-cyclopentyl-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11553983
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
2-Amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one
CID 15951486
(4S)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 44631933
(4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488105
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488111
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488119
2-Amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
CID 45488121
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 52946950

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (CID 24986222) is [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)NC2=O)cc1.
What is the InChIKey of [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is NAAYOLDXFZDQMI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16F2N4O4S/c1-32(29,30)31-14-7-4-12(5-8-14)21(19(28)26-20(24)27-21)13-6-9-17(22)16(11-13)15-3-2-10-25-18(15)23/h2-11H,1H3,(H3,24,26,27,28)/t21-/m0/s1.
What are the key properties of [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 458.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).