tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H31FN4O3 — CID 123632921

IUPACtert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C(=O)C1C2CCC(C2)N1C(=O)OC(C)(C)C)C(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(36)34-23-12-11-21(14-23)26(34)27(35)33(4)24(17-32)13-18-5-7-19(8-6-18)20-9-10-22(16-31)25(30)15-20/h5-10,15,21,23-24,26H,11-14H2,1-4H3
InChIKeyCBZHCEZUSZSHAR-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123632921) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123632921
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Nametert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C(=O)C1C2CCC(C2)N1C(=O)OC(C)(C)C)C(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(36)34-23-12-11-21(14-23)26(34)27(35)33(4)24(17-32)13-18-5-7-19(8-6-18)20-9-10-22(16-31)25(30)15-20/h5-10,15,21,23-24,26H,11-14H2,1-4H3
InChIKeyCBZHCEZUSZSHAR-UHFFFAOYSA-N
XLogP5.05
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130281036
tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[4-(4-cyano-3-fluorophenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158678990
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430150
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159169710
tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123308361
tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123817688
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471784
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(2-oxo-3H-1-benzofuran-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430251
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149421471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123632921) is tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN(C(=O)C1C2CCC(C2)N1C(=O)OC(C)(C)C)C(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CBZHCEZUSZSHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-29(2,3)37-28(36)34-23-12-11-21(14-23)26(34)27(35)33(4)24(17-32)13-18-5-7-19(8-6-18)20-9-10-22(16-31)25(30)15-20/h5-10,15,21,23-24,26H,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123632921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).