tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

C31H34FN5O3 — CID 144701177

IUPACtert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESC[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3cn(C)nc3c2)cc1F
InChIInChI=1S/C31H34FN5O3/c1-16-26-22-13-25(27(16)26)37(30(39)40-31(2,3)4)28(22)29(38)34-21(14-33)10-19-8-6-17(11-23(19)32)18-7-9-20-15-36(5)35-24(20)12-18/h6-9,11-12,15-16,21-22,25-28H,10,13H2,1-5H3,(H,34,38)/t16-,21-,22+,25-,26-,27+,28-/m0/s1
InChIKeyXTWUNRNKYKSMIQ-PYOYSDPMSA-N
MW543.64 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 144701177) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID144701177
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Nametert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESC[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3cn(C)nc3c2)cc1F
InChIInChI=1S/C31H34FN5O3/c1-16-26-22-13-25(27(16)26)37(30(39)40-31(2,3)4)28(22)29(38)34-21(14-33)10-19-8-6-17(11-23(19)32)18-7-9-20-15-36(5)35-24(20)12-18/h6-9,11-12,15-16,21-22,25-28H,10,13H2,1-5H3,(H,34,38)/t16-,21-,22+,25-,26-,27+,28-/m0/s1
InChIKeyXTWUNRNKYKSMIQ-PYOYSDPMSA-N
XLogP4.82
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 138700488
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 130252651
tert-butyl (1R,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 130252764
tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 123147038
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093
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 (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-methylidene-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155275949
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 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 144701177) is tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is C[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3cn(C)nc3c2)cc1F.
What is the InChIKey of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is XTWUNRNKYKSMIQ-PYOYSDPMSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-16-26-22-13-25(27(16)26)37(30(39)40-31(2,3)4)28(22)29(38)34-21(14-33)10-19-8-6-17(11-23(19)32)18-7-9-20-15-36(5)35-24(20)12-18/h6-9,11-12,15-16,21-22,25-28H,10,13H2,1-5H3,(H,34,38)/t16-,21-,22+,25-,26-,27+,28-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 144701177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).