benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C44H39F2N5O2 — CID 90950823

IUPACbenzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)CC1c1ccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6NC7CCC6C7)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C44H39F2N5O2/c45-44(46)33-19-26(27-9-13-36-38(21-27)50-41(49-36)40-29-6-10-30(18-29)47-40)7-11-31(33)32-12-8-28(20-34(32)44)35-14-15-37(48-35)39-22-43(16-17-43)24-51(39)42(52)53-23-25-4-2-1-3-5-25/h1-5,7-9,11-15,19-21,29-30,39-40,47-48H,6,10,16-18,22-24H2,(H,49,50)
InChIKeyWTQKXJQYSMEUPX-UHFFFAOYSA-N
MW707.83 g/mol
LogP10.02
Rot. Bonds6

About benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 90950823) has the molecular formula C44H39F2N5O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID90950823
Molecular FormulaC44H39F2N5O2
Molecular Weight707.83 g/mol
Exact Mass707.31
IUPAC Namebenzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)CC1c1ccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6NC7CCC6C7)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C44H39F2N5O2/c45-44(46)33-19-26(27-9-13-36-38(21-27)50-41(49-36)40-29-6-10-30(18-29)47-40)7-11-31(33)32-12-8-28(20-34(32)44)35-14-15-37(48-35)39-22-43(16-17-43)24-51(39)42(52)53-23-25-4-2-1-3-5-25/h1-5,7-9,11-15,19-21,29-30,39-40,47-48H,6,10,16-18,22-24H2,(H,49,50)
InChIKeyWTQKXJQYSMEUPX-UHFFFAOYSA-N
XLogP10.02
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Related Compounds

Ledipasvir
CID 67505836
methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate
CID 70820751
(1-{3-[6-(9,9-Difluoro-7-{2-[5-(2-methoxycarbonylamino-3-methyl-butyryl)-5-aza-spiro[2.4]hept-6-yl]-3H-imidazol-4-yl}-9H-fluoren-2-yl)-1H-benzoimidazol-2-yl]-2-aza-bicyclo[2.2.1]heptane-2-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 66621102
Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-[7-[2-(1R,3S,4S)-2-azabicyclo[2.2.1]hept-3-yl-1H-benzimidazol-6-yl]-9,9-difluoro-9H-fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester
CID 67505893
2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-benzimidazol-2-yl]-, 1,1-dimethylethyl ester, (1R,3S,4S)-
CID 67682379
(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 117930390
(2s)-1-[(6s)-6-[5-(9,9-Difluoro-7-{2-[(1r,3s,4s)-2-[(2s)-2{[hydroxyl(methoxy)methylidene]amino}-3-ethylbutanoyl]-2-azabicyclo[2.2.1] heptan-3-yl]-1h-1,3-benzodiazol-6-yl}-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-{[hydroxy(methoxy) methylidene]amino}-3-methylbutan-1-one
CID 155920447
benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262059
methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49869707
methyl N-[(2S)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 49869708
tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59610155
methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610387

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 90950823) is benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is O=C(OCc1ccccc1)N1CC2(CC2)CC1c1ccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6NC7CCC6C7)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is WTQKXJQYSMEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F2N5O2/c45-44(46)33-19-26(27-9-13-36-38(21-27)50-41(49-36)40-29-6-10-30(18-29)47-40)7-11-31(33)32-12-8-28(20-34(32)44)35-14-15-37(48-35)39-22-43(16-17-43)24-51(39)42(52)53-23-25-4-2-1-3-5-25/h1-5,7-9,11-15,19-21,29-30,39-40,47-48H,6,10,16-18,22-24H2,(H,49,50).
What are the key properties of benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 10.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 90950823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).