[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate

C24H22F2N4O4S — CID 87682338

IUPAC[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)nc4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C24H22F2N4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-20(25)28-21(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29)
InChIKeyJMHCNORZOWCQNY-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.18
Rot. Bonds7

About [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate

[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 87682338) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
PubChem CID87682338
Molecular FormulaC24H22F2N4O4S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Name[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)nc4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C24H22F2N4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-20(25)28-21(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29)
InChIKeyJMHCNORZOWCQNY-UHFFFAOYSA-N
XLogP3.18
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 87682338) is [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)nc4F)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is JMHCNORZOWCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-20(25)28-21(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29).
What are the key properties of [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
[4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 500.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2,6-difluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).