tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C49H47F2N5O4 — CID 91231198

IUPACtert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc([C@@H]6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C49H47F2N5O4/c1-47(2,3)60-46(58)56-33-13-9-32(21-33)43(56)44-53-39-16-12-30(24-41(39)54-44)29-10-14-34-35-15-11-31(23-37(35)49(50,51)36(34)22-29)38-17-18-40(52-38)42-25-48(19-20-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28/h4-8,10-12,14-18,22-24,32-33,42-43,52H,9,13,19-21,25-27H2,1-3H3,(H,53,54)/t32-,33+,42-,43+/m0/s1
InChIKeyHCLYBQFAIJTVBO-FOJUYMRESA-N
MW807.94 g/mol
LogP11.67
Rot. Bonds6

About tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91231198) has the molecular formula C49H47F2N5O4 and a molecular weight of 807.94 g/mol. Its IUPAC name is tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91231198
Molecular FormulaC49H47F2N5O4
Molecular Weight807.94 g/mol
Exact Mass807.36
IUPAC Nametert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc([C@@H]6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C49H47F2N5O4/c1-47(2,3)60-46(58)56-33-13-9-32(21-33)43(56)44-53-39-16-12-30(24-41(39)54-44)29-10-14-34-35-15-11-31(23-37(35)49(50,51)36(34)22-29)38-17-18-40(52-38)42-25-48(19-20-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28/h4-8,10-12,14-18,22-24,32-33,42-43,52H,9,13,19-21,25-27H2,1-3H3,(H,53,54)/t32-,33+,42-,43+/m0/s1
InChIKeyHCLYBQFAIJTVBO-FOJUYMRESA-N
XLogP11.67
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-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
Ledipasvir acetone
CID 78357793
(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
tert-butyl (1R,3S,4S)-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 oxalate
CID 127264408
(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
tert-butyl (2S)-2-[6-[(1S,8R)-6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 162418708
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 91231198) is tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc([C@@H]6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1.
What is the InChIKey of tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HCLYBQFAIJTVBO-FOJUYMRESA-N. The full InChI is InChI=1S/C49H47F2N5O4/c1-47(2,3)60-46(58)56-33-13-9-32(21-33)43(56)44-53-39-16-12-30(24-41(39)54-44)29-10-14-34-35-15-11-31(23-37(35)49(50,51)36(34)22-29)38-17-18-40(52-38)42-25-48(19-20-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28/h4-8,10-12,14-18,22-24,32-33,42-43,52H,9,13,19-21,25-27H2,1-3H3,(H,53,54)/t32-,33+,42-,43+/m0/s1.
What are the key properties of tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 807.94 g/mol, XLogP of 11.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,4S)-3-[6-[9,9-difluoro-7-[5-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91231198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).