2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide

C54H50F3N9O14S — CID 162530892

IUPAC2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide
SMILESCOc1cc(-c2nc3ccncc3n2C2(C)COC2Oc2c(O)c(OC)cc(-c3nc4cnccc4n3C3(C)COC3Oc3c(O)c(OC)cc(-c4nc5ccc(S(=O)(=O)N(C)C)cc5n4C4(C)COC4)c3F)c2F)c(F)c(O)c1O
InChIInChI=1S/C54H50F3N9O14S/c1-52(21-76-22-52)64-33-15-25(81(71,72)63(4)5)9-10-29(33)60-47(64)27-17-36(74-7)42(68)45(39(27)56)79-50-53(2,23-77-50)65-32-12-14-58-19-31(32)62-49(65)28-18-37(75-8)43(69)46(40(28)57)80-51-54(3,24-78-51)66-34-20-59-13-11-30(34)61-48(66)26-16-35(73-6)41(67)44(70)38(26)55/h9-20,50-51,67-70H,21-24H2,1-8H3
InChIKeyVUIYOCUDRRQIAU-UHFFFAOYSA-N
MW1138.10 g/mol
LogP7.09
Rot. Bonds15

About 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide

2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide (PubChem CID 162530892) has the molecular formula C54H50F3N9O14S and a molecular weight of 1138.10 g/mol. Its IUPAC name is 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide
PubChem CID162530892
Molecular FormulaC54H50F3N9O14S
Molecular Weight1138.10 g/mol
Exact Mass1137.32
IUPAC Name2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide
SMILESCOc1cc(-c2nc3ccncc3n2C2(C)COC2Oc2c(O)c(OC)cc(-c3nc4cnccc4n3C3(C)COC3Oc3c(O)c(OC)cc(-c4nc5ccc(S(=O)(=O)N(C)C)cc5n4C4(C)COC4)c3F)c2F)c(F)c(O)c1O
InChIInChI=1S/C54H50F3N9O14S/c1-52(21-76-22-52)64-33-15-25(81(71,72)63(4)5)9-10-29(33)60-47(64)27-17-36(74-7)42(68)45(39(27)56)79-50-53(2,23-77-50)65-32-12-14-58-19-31(32)62-49(65)28-18-37(75-8)43(69)46(40(28)57)80-51-54(3,24-78-51)66-34-20-59-13-11-30(34)61-48(66)26-16-35(73-6)41(67)44(70)38(26)55/h9-20,50-51,67-70H,21-24H2,1-8H3
InChIKeyVUIYOCUDRRQIAU-UHFFFAOYSA-N
XLogP7.09
TPSA271.38 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.10
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide with MolForge

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Related Compounds

3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
3-methoxy-5-(1-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol
CID 162531082
2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
CID 163939556
2-(1-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,4-diol
CID 136903815
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112812810
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 7696551
2-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-3-methylimidazo[4,5-c]pyridine
CID 95112621
3-[(4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 4805334

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide (CID 162530892) is 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide is COc1cc(-c2nc3ccncc3n2C2(C)COC2Oc2c(O)c(OC)cc(-c3nc4cnccc4n3C3(C)COC3Oc3c(O)c(OC)cc(-c4nc5ccc(S(=O)(=O)N(C)C)cc5n4C4(C)COC4)c3F)c2F)c(F)c(O)c1O.
What is the InChIKey of 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide?
The InChIKey is VUIYOCUDRRQIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F3N9O14S/c1-52(21-76-22-52)64-33-15-25(81(71,72)63(4)5)9-10-29(33)60-47(64)27-17-36(74-7)42(68)45(39(27)56)79-50-53(2,23-77-50)65-32-12-14-58-19-31(32)62-49(65)28-18-37(75-8)43(69)46(40(28)57)80-51-54(3,24-78-51)66-34-20-59-13-11-30(34)61-48(66)26-16-35(73-6)41(67)44(70)38(26)55/h9-20,50-51,67-70H,21-24H2,1-8H3.
What are the key properties of 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide?
2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide has a molecular weight of 1138.10 g/mol, XLogP of 7.09, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 162530892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).