N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate

C55H44F6N10O4S — CID 159846441

IUPACN,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
SMILESCCN(CC)CC.Fc1ccc(-c2ccn3c(c2)nc2ccccc23)cn1.O=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F.Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1
InChIInChI=1S/C17H9F4N3O3S.C16H10FN3O.C16H10FN3.C6H15N/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10;17-15-4-1-11(9-18-15)10-5-6-20-14-8-12(21)2-3-13(14)19-16(20)7-10;17-15-6-5-12(10-18-15)11-7-8-20-14-4-2-1-3-13(14)19-16(20)9-11;1-4-7(5-2)6-3/h1-9H;1-9,21H;1-10H;4-6H2,1-3H3
InChIKeyNPJFEVOYYIOFKJ-UHFFFAOYSA-N
MW1055.08 g/mol
LogP12.35
Rot. Bonds8

About N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate

N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate (PubChem CID 159846441) has the molecular formula C55H44F6N10O4S and a molecular weight of 1055.08 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
PubChem CID159846441
Molecular FormulaC55H44F6N10O4S
Molecular Weight1055.08 g/mol
Exact Mass1054.32
IUPAC NameN,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
SMILESCCN(CC)CC.Fc1ccc(-c2ccn3c(c2)nc2ccccc23)cn1.O=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F.Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1
InChIInChI=1S/C17H9F4N3O3S.C16H10FN3O.C16H10FN3.C6H15N/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10;17-15-4-1-11(9-18-15)10-5-6-20-14-8-12(21)2-3-13(14)19-16(20)7-10;17-15-6-5-12(10-18-15)11-7-8-20-14-4-2-1-3-13(14)19-16(20)9-11;1-4-7(5-2)6-3/h1-9H;1-9,21H;1-10H;4-6H2,1-3H3
InChIKeyNPJFEVOYYIOFKJ-UHFFFAOYSA-N
XLogP12.35
TPSA157.41 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.08
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[3-(6-Fluoropyridin-3-yl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
CID 58362352
3-(6-Fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol
CID 58362447
methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 158027099
3,4-Dimethyl-1-(4-methylpyridin-3-yl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxaline;1-(6-fluoro-2-methylpyridin-3-yl)-3,4-dimethyl-8-(trifluoromethoxy)imidazo[1,5-a]quinoxaline
CID 158132994
N-[(2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(3-methylpyridin-4-yl)methyl]pyrazin-2-amine
CID 158250905
9-(Pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane
CID 162002335
4-[8-(4-propan-2-ylanilino)imidazo[1,2-a]pyrazin-3-yl]phenol;3-[8-(2-pyridin-3-ylethylamino)imidazo[1,2-a]pyrazin-3-yl]phenol;N-[3-[8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide
CID 157355064
3-Fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 157356761
deuterio(fluoro)methane;N,N-diethylethanamine;4-fluoropiperidine;3-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-8-methoxypyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)-8-methoxypyrido[1,2-a]benzimidazole;methane;hydrochloride
CID 159720135
4-[[6-Amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate
CID 159720415
5-(3-hydroxy-N-(3-hydroxy-4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-4-imidazo[1,2-a]pyrimidin-2-ylanilino)-2-imidazo[1,2-a]pyridin-2-ylphenol
CID 170298696
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
CID 178007298

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The IUPAC name of N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate (CID 159846441) is N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The canonical SMILES for N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate is CCN(CC)CC.Fc1ccc(-c2ccn3c(c2)nc2ccccc23)cn1.O=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F.Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1.
What is the InChIKey of N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The InChIKey is NPJFEVOYYIOFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O3S.C16H10FN3O.C16H10FN3.C6H15N/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10;17-15-4-1-11(9-18-15)10-5-6-20-14-8-12(21)2-3-13(14)19-16(20)7-10;17-15-6-5-12(10-18-15)11-7-8-20-14-4-2-1-3-13(14)19-16(20)9-11;1-4-7(5-2)6-3/h1-9H;1-9,21H;1-10H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate has a molecular weight of 1055.08 g/mol, XLogP of 12.35, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159846441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).