N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide

C49H50F2N6O10S2 — CID 155371637

IUPACN-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4cccc(CCOc5cc(C(CS(C)(=O)=O)N(C=O)c6ccc(F)cc6N(C)CC#N)ccc5OC)c4F)ccc32)ccc1OC
InChIInChI=1S/C49H50F2N6O10S2/c1-7-66-46-27-35(13-18-44(46)64-3)43(30-69(6,62)63)57-39-15-11-33(25-41(39)55(23-21-53)49(57)59)37-10-8-9-32(48(37)51)19-24-67-47-26-34(12-17-45(47)65-4)42(29-68(5,60)61)56(31-58)38-16-14-36(50)28-40(38)54(2)22-20-52/h8-18,25-28,31,42-43H,7,19,22-24,29-30H2,1-6H3
InChIKeyJZUCGDSJIOGVDX-UHFFFAOYSA-N
MW985.10 g/mol
LogP6.65
Rot. Bonds22

About N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide

N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide (PubChem CID 155371637) has the molecular formula C49H50F2N6O10S2 and a molecular weight of 985.10 g/mol. Its IUPAC name is N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide
PubChem CID155371637
Molecular FormulaC49H50F2N6O10S2
Molecular Weight985.10 g/mol
Exact Mass984.30
IUPAC NameN-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4cccc(CCOc5cc(C(CS(C)(=O)=O)N(C=O)c6ccc(F)cc6N(C)CC#N)ccc5OC)c4F)ccc32)ccc1OC
InChIInChI=1S/C49H50F2N6O10S2/c1-7-66-46-27-35(13-18-44(46)64-3)43(30-69(6,62)63)57-39-15-11-33(25-41(39)55(23-21-53)49(57)59)37-10-8-9-32(48(37)51)19-24-67-47-26-34(12-17-45(47)65-4)42(29-68(5,60)61)56(31-58)38-16-14-36(50)28-40(38)54(2)22-20-52/h8-18,25-28,31,42-43H,7,19,22-24,29-30H2,1-6H3
InChIKeyJZUCGDSJIOGVDX-UHFFFAOYSA-N
XLogP6.65
TPSA203.26 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.10
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide?
The IUPAC name of N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide (CID 155371637) is N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide.
What is the SMILES notation for N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide?
The canonical SMILES for N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4cccc(CCOc5cc(C(CS(C)(=O)=O)N(C=O)c6ccc(F)cc6N(C)CC#N)ccc5OC)c4F)ccc32)ccc1OC.
What is the InChIKey of N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide?
The InChIKey is JZUCGDSJIOGVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N6O10S2/c1-7-66-46-27-35(13-18-44(46)64-3)43(30-69(6,62)63)57-39-15-11-33(25-41(39)55(23-21-53)49(57)59)37-10-8-9-32(48(37)51)19-24-67-47-26-34(12-17-45(47)65-4)42(29-68(5,60)61)56(31-58)38-16-14-36(50)28-40(38)54(2)22-20-52/h8-18,25-28,31,42-43H,7,19,22-24,29-30H2,1-6H3.
What are the key properties of N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide?
N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide has a molecular weight of 985.10 g/mol, XLogP of 6.65, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide is sourced from PubChem (CID 155371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).