methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate

C29H28F7N7O6 — CID 156839050

IUPACmethyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC(C(=O)N2CC(F)(F)OC(F)(F)C2)=C(c2ccc3[nH]c(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C29H28F7N7O6/c1-13-20(41-49-40-13)24(44)39-21(14-5-7-27(31,32)8-6-14)23-37-18-4-3-15(19(30)22(18)38-23)16-9-42(26(46)47-2)10-17(16)25(45)43-11-28(33,34)48-29(35,36)12-43/h3-4,14,21H,5-12H2,1-2H3,(H,37,38)(H,39,44)
InChIKeyMKQXZYMMSYEGHF-UHFFFAOYSA-N
MW703.57 g/mol
LogP4.57
Rot. Bonds6

About methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate

methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 156839050) has the molecular formula C29H28F7N7O6 and a molecular weight of 703.57 g/mol. Its IUPAC name is methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID156839050
Molecular FormulaC29H28F7N7O6
Molecular Weight703.57 g/mol
Exact Mass703.20
IUPAC Namemethyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC(C(=O)N2CC(F)(F)OC(F)(F)C2)=C(c2ccc3[nH]c(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C29H28F7N7O6/c1-13-20(41-49-40-13)24(44)39-21(14-5-7-27(31,32)8-6-14)23-37-18-4-3-15(19(30)22(18)38-23)16-9-42(26(46)47-2)10-17(16)25(45)43-11-28(33,34)48-29(35,36)12-43/h3-4,14,21H,5-12H2,1-2H3,(H,37,38)(H,39,44)
InChIKeyMKQXZYMMSYEGHF-UHFFFAOYSA-N
XLogP4.57
TPSA155.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate (CID 156839050) is methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC(C(=O)N2CC(F)(F)OC(F)(F)C2)=C(c2ccc3[nH]c(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1.
What is the InChIKey of methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is MKQXZYMMSYEGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7N7O6/c1-13-20(41-49-40-13)24(44)39-21(14-5-7-27(31,32)8-6-14)23-37-18-4-3-15(19(30)22(18)38-23)16-9-42(26(46)47-2)10-17(16)25(45)43-11-28(33,34)48-29(35,36)12-43/h3-4,14,21H,5-12H2,1-2H3,(H,37,38)(H,39,44).
What are the key properties of methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate?
methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 703.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]-4-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 156839050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).