(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C73H94BrF3N8O9 — CID 159417449

IUPAC(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(Br)cc1F.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)CC1.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C28H38FN3O4.C23H30FN3O2.C22H26BrFN2O3/c1-28(2,3)36-27(34)32-21-7-5-20(15-21)26(32)25(33)14-18(17-30)13-19-6-8-23(16-24(19)29)35-22-9-11-31(4)12-10-22;1-27-8-6-19(7-9-27)29-20-5-3-16(21(24)13-20)10-15(14-25)11-22(28)23-17-2-4-18(12-17)26-23;1-22(2,3)29-21(28)26-17-7-5-15(10-17)20(26)19(27)9-13(12-25)8-14-4-6-16(23)11-18(14)24/h6,8,16,18,20-22,26H,5,7,9-15H2,1-4H3;3,5,13,15,17-19,23,26H,2,4,6-12H2,1H3;4,6,11,13,15,17,20H,5,7-10H2,1-3H3/t18-,20+,21-,26+;15-,17+,18-,23+;13-,15+,17-,20+/m111/s1
InChIKeyLPIJYLDFAFANNL-XKHZFJKASA-N
MW1364.50 g/mol
LogP12.83
Rot. Bonds19

About (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159417449) has the molecular formula C73H94BrF3N8O9 and a molecular weight of 1364.50 g/mol. Its IUPAC name is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159417449
Molecular FormulaC73H94BrF3N8O9
Molecular Weight1364.50 g/mol
Exact Mass1362.63
IUPAC Name(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(Br)cc1F.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)CC1.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C28H38FN3O4.C23H30FN3O2.C22H26BrFN2O3/c1-28(2,3)36-27(34)32-21-7-5-20(15-21)26(32)25(33)14-18(17-30)13-19-6-8-23(16-24(19)29)35-22-9-11-31(4)12-10-22;1-27-8-6-19(7-9-27)29-20-5-3-16(21(24)13-20)10-15(14-25)11-22(28)23-17-2-4-18(12-17)26-23;1-22(2,3)29-21(28)26-17-7-5-15(10-17)20(26)19(27)9-13(12-25)8-14-4-6-16(23)11-18(14)24/h6,8,16,18,20-22,26H,5,7,9-15H2,1-4H3;3,5,13,15,17-19,23,26H,2,4,6-12H2,1H3;4,6,11,13,15,17,20H,5,7-10H2,1-3H3/t18-,20+,21-,26+;15-,17+,18-,23+;13-,15+,17-,20+/m111/s1
InChIKeyLPIJYLDFAFANNL-XKHZFJKASA-N
XLogP12.83
TPSA218.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.50
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149045101
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 147406695
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
tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 148728928
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 161343880
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158597361
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 152884743
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 (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159794475
(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
CID 148838245
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-fluoro-3-methylsulfonylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147494260

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 159417449) is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(Br)cc1F.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)CC1.CN1CCC(Oc2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1.
What is the InChIKey of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LPIJYLDFAFANNL-XKHZFJKASA-N. The full InChI is InChI=1S/C28H38FN3O4.C23H30FN3O2.C22H26BrFN2O3/c1-28(2,3)36-27(34)32-21-7-5-20(15-21)26(32)25(33)14-18(17-30)13-19-6-8-23(16-24(19)29)35-22-9-11-31(4)12-10-22;1-27-8-6-19(7-9-27)29-20-5-3-16(21(24)13-20)10-15(14-25)11-22(28)23-17-2-4-18(12-17)26-23;1-22(2,3)29-21(28)26-17-7-5-15(10-17)20(26)19(27)9-13(12-25)8-14-4-6-16(23)11-18(14)24/h6,8,16,18,20-22,26H,5,7,9-15H2,1-4H3;3,5,13,15,17-19,23,26H,2,4,6-12H2,1H3;4,6,11,13,15,17,20H,5,7-10H2,1-3H3/t18-,20+,21-,26+;15-,17+,18-,23+;13-,15+,17-,20+/m111/s1.
What are the key properties of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1364.50 g/mol, XLogP of 12.83, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159417449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).