[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate

C23H20FN5O3S — CID 24897349

IUPAC[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCN=C32)cc1
InChIInChI=1S/C23H20FN5O3S/c1-33(30,31)32-18-9-7-16(8-10-18)23(21-27-12-13-29(21)22(25)28-23)17-5-2-4-15(14-17)19-6-3-11-26-20(19)24/h2-11,14H,12-13H2,1H3,(H2,25,28)
InChIKeyFBXZSHBEBUMEBF-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.51
Rot. Bonds5

About [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate

[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate (PubChem CID 24897349) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
PubChem CID24897349
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCN=C32)cc1
InChIInChI=1S/C23H20FN5O3S/c1-33(30,31)32-18-9-7-16(8-10-18)23(21-27-12-13-29(21)22(25)28-23)17-5-2-4-15(14-17)19-6-3-11-26-20(19)24/h2-11,14H,12-13H2,1H3,(H2,25,28)
InChIKeyFBXZSHBEBUMEBF-UHFFFAOYSA-N
XLogP2.51
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate (CID 24897349) is [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCN=C32)cc1.
What is the InChIKey of [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
The InChIKey is FBXZSHBEBUMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-33(30,31)32-18-9-7-16(8-10-18)23(21-27-12-13-29(21)22(25)28-23)17-5-2-4-15(14-17)19-6-3-11-26-20(19)24/h2-11,14H,12-13H2,1H3,(H2,25,28).
What are the key properties of [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
[4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate has a molecular weight of 465.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-7-[3-(2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24897349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).