N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

C38H34F2N6O3S — CID 167962676

IUPACN-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESNS(=O)(=O)c1ccc(C/N=C(/NCc2c(-c3ccc(F)cc3)nc3ccc(F)cn23)N2CCC(c3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C38H34F2N6O3S/c39-30-13-11-27(12-14-30)37-35(46-25-31(40)15-18-36(46)44-37)23-43-38(42-22-26-9-16-34(17-10-26)50(41,47)48)45-20-19-29(24-45)28-5-4-8-33(21-28)49-32-6-2-1-3-7-32/h1-18,21,25,29H,19-20,22-24H2,(H,42,43)(H2,41,47,48)
InChIKeyQNOAJCKKVRTOCA-UHFFFAOYSA-N
MW692.79 g/mol
LogP6.85
Rot. Bonds9

About N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 167962676) has the molecular formula C38H34F2N6O3S and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID167962676
Molecular FormulaC38H34F2N6O3S
Molecular Weight692.79 g/mol
Exact Mass692.24
IUPAC NameN-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESNS(=O)(=O)c1ccc(C/N=C(/NCc2c(-c3ccc(F)cc3)nc3ccc(F)cn23)N2CCC(c3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C38H34F2N6O3S/c39-30-13-11-27(12-14-30)37-35(46-25-31(40)15-18-36(46)44-37)23-43-38(42-22-26-9-16-34(17-10-26)50(41,47)48)45-20-19-29(24-45)28-5-4-8-33(21-28)49-32-6-2-1-3-7-32/h1-18,21,25,29H,19-20,22-24H2,(H,42,43)(H2,41,47,48)
InChIKeyQNOAJCKKVRTOCA-UHFFFAOYSA-N
XLogP6.85
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 42641405
4-[[[3-(3-Methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
CID 25206490
3-(3-(8-Chloro-2-isopropylimidazo[1,2-a]pyridin-3-yl)phenoxy)benzenesulfonamide
CID 44135945
3-(3-(8-chloro-2-isopropylimidazo[1,2-a]pyridin-3-yl)phenoxy)-N-methylbenzenesulfonamide
CID 44136213
2-Isopropyl-3-(3-(3-(methylsulfonyl)benzyloxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136346
2-Isopropyl-8-(trifluoromethyl)-3-(3-(3-(trifluoromethylsulfonyl)phenoxy)phenyl)imidazo[1,2-a]pyridine
CID 44136351
2-Tert-butyl-3-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136717
3-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136969
2-Methyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137366
3-(3-(3-(Ethylsulfonyl)phenoxy)phenyl)-2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137367
2-Isopropyl-3-(3-(3-(methylsulfonylmethyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137369
2-Ethyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137636

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 167962676) is N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is NS(=O)(=O)c1ccc(C/N=C(/NCc2c(-c3ccc(F)cc3)nc3ccc(F)cn23)N2CCC(c3cccc(Oc4ccccc4)c3)C2)cc1.
What is the InChIKey of N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is QNOAJCKKVRTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N6O3S/c39-30-13-11-27(12-14-30)37-35(46-25-31(40)15-18-36(46)44-37)23-43-38(42-22-26-9-16-34(17-10-26)50(41,47)48)45-20-19-29(24-45)28-5-4-8-33(21-28)49-32-6-2-1-3-7-32/h1-18,21,25,29H,19-20,22-24H2,(H,42,43)(H2,41,47,48).
What are the key properties of N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 692.79 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-(3-phenoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 167962676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).