tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride

C33H34Cl2F4N4O4 — CID 159590773

IUPACtert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)ccc3F)C[C@H]2C1C(=O)CC#N.Cl.Cl.N#CCC(=O)C1NC[C@@]2(c3cc(F)ccc3F)C[C@@H]12
InChIInChI=1S/C19H20F2N2O3.C14H12F2N2O.2ClH/c1-18(2,3)26-17(25)23-10-19(12-8-11(20)4-5-14(12)21)9-13(19)16(23)15(24)6-7-22;15-8-1-2-11(16)9(5-8)14-6-10(14)13(18-7-14)12(19)3-4-17;;/h4-5,8,13,16H,6,9-10H2,1-3H3;1-2,5,10,13,18H,3,6-7H2;2*1H/t13-,16?,19+;10-,13?,14+;;/m00../s1
InChIKeyYXACPLVKXXFFIU-JPBKWTNNSA-N
MW697.56 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride

tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride (PubChem CID 159590773) has the molecular formula C33H34Cl2F4N4O4 and a molecular weight of 697.56 g/mol. Its IUPAC name is tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride.

Molecular Properties

Compound Nametert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
PubChem CID159590773
Molecular FormulaC33H34Cl2F4N4O4
Molecular Weight697.56 g/mol
Exact Mass696.19
IUPAC Nametert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)ccc3F)C[C@H]2C1C(=O)CC#N.Cl.Cl.N#CCC(=O)C1NC[C@@]2(c3cc(F)ccc3F)C[C@@H]12
InChIInChI=1S/C19H20F2N2O3.C14H12F2N2O.2ClH/c1-18(2,3)26-17(25)23-10-19(12-8-11(20)4-5-14(12)21)9-13(19)16(23)15(24)6-7-22;15-8-1-2-11(16)9(5-8)14-6-10(14)13(18-7-14)12(19)3-4-17;;/h4-5,8,13,16H,6,9-10H2,1-3H3;1-2,5,10,13,18H,3,6-7H2;2*1H/t13-,16?,19+;10-,13?,14+;;/m00../s1
InChIKeyYXACPLVKXXFFIU-JPBKWTNNSA-N
XLogP5.85
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride with MolForge

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Related Compounds

(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150
tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154638359
tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 138682134
tert-butyl 3-(5-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960929
tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970729
tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954264
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride?
The IUPAC name of tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride (CID 159590773) is tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride.
What is the SMILES notation for tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride?
The canonical SMILES for tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride is CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)ccc3F)C[C@H]2C1C(=O)CC#N.Cl.Cl.N#CCC(=O)C1NC[C@@]2(c3cc(F)ccc3F)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride?
The InChIKey is YXACPLVKXXFFIU-JPBKWTNNSA-N. The full InChI is InChI=1S/C19H20F2N2O3.C14H12F2N2O.2ClH/c1-18(2,3)26-17(25)23-10-19(12-8-11(20)4-5-14(12)21)9-13(19)16(23)15(24)6-7-22;15-8-1-2-11(16)9(5-8)14-6-10(14)13(18-7-14)12(19)3-4-17;;/h4-5,8,13,16H,6,9-10H2,1-3H3;1-2,5,10,13,18H,3,6-7H2;2*1H/t13-,16?,19+;10-,13?,14+;;/m00../s1.
What are the key properties of tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride?
tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride has a molecular weight of 697.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride is sourced from PubChem (CID 159590773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).