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

C23H19ClFN5O3S — CID 24897351

IUPAC[4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCN=C32)cc1
InChIInChI=1S/C23H19ClFN5O3S/c1-34(31,32)33-18-7-5-15(6-8-18)23(21-27-9-10-30(21)22(26)29-23)16-4-2-3-14(11-16)19-12-17(24)13-28-20(19)25/h2-8,11-13H,9-10H2,1H3,(H2,26,29)
InChIKeyJMWFRAYJLOWYQO-UHFFFAOYSA-N
MW499.96 g/mol
LogP3.17
Rot. Bonds5

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

[4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate (PubChem CID 24897351) has the molecular formula C23H19ClFN5O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is [4-[5-amino-7-[3-(5-chloro-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-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
PubChem CID24897351
Molecular FormulaC23H19ClFN5O3S
Molecular Weight499.96 g/mol
Exact Mass499.09
IUPAC Name[4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCN=C32)cc1
InChIInChI=1S/C23H19ClFN5O3S/c1-34(31,32)33-18-7-5-15(6-8-18)23(21-27-9-10-30(21)22(26)29-23)16-4-2-3-14(11-16)19-12-17(24)13-28-20(19)25/h2-8,11-13H,9-10H2,1H3,(H2,26,29)
InChIKeyJMWFRAYJLOWYQO-UHFFFAOYSA-N
XLogP3.17
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.17
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-(5-chloro-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-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate (CID 24897351) is [4-[5-amino-7-[3-(5-chloro-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-(5-chloro-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-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCN=C32)cc1.
What is the InChIKey of [4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
The InChIKey is JMWFRAYJLOWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S/c1-34(31,32)33-18-7-5-15(6-8-18)23(21-27-9-10-30(21)22(26)29-23)16-4-2-3-14(11-16)19-12-17(24)13-28-20(19)25/h2-8,11-13H,9-10H2,1H3,(H2,26,29).
What are the key properties of [4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate?
[4-[5-amino-7-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate has a molecular weight of 499.96 g/mol, XLogP of 3.17, 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-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24897351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).