methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

C23H22FN3O3S — CID 90440143

IUPACmethyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cs1
InChIInChI=1S/C23H22FN3O3S/c1-30-23(29)20-6-13(10-31-20)11-2-3-12(18(24)5-11)4-14(9-25)26-22(28)21-17-8-19(27-21)16-7-15(16)17/h2-3,5-6,10,14-17,19,21,27H,4,7-8H2,1H3,(H,26,28)/t14-,15+,16-,17+,19-,21-/m0/s1
InChIKeyYCGQHGQZFQYOAZ-TXQSJXHQSA-N
MW439.51 g/mol
LogP2.89
Rot. Bonds6

About methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (PubChem CID 90440143) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
PubChem CID90440143
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Namemethyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cs1
InChIInChI=1S/C23H22FN3O3S/c1-30-23(29)20-6-13(10-31-20)11-2-3-12(18(24)5-11)4-14(9-25)26-22(28)21-17-8-19(27-21)16-7-15(16)17/h2-3,5-6,10,14-17,19,21,27H,4,7-8H2,1H3,(H,26,28)/t14-,15+,16-,17+,19-,21-/m0/s1
InChIKeyYCGQHGQZFQYOAZ-TXQSJXHQSA-N
XLogP2.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90431171
methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate
CID 90430382
5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90430738
methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 90430761
ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 90440149
(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90441130
(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90441131
5-[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 90430134
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430139
tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 90430435
4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90430781
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (CID 90440143) is methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cs1.
What is the InChIKey of methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The InChIKey is YCGQHGQZFQYOAZ-TXQSJXHQSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-30-23(29)20-6-13(10-31-20)11-2-3-12(18(24)5-11)4-14(9-25)26-22(28)21-17-8-19(27-21)16-7-15(16)17/h2-3,5-6,10,14-17,19,21,27H,4,7-8H2,1H3,(H,26,28)/t14-,15+,16-,17+,19-,21-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-2-[[(1R,2R,4S,5S,7S)-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 90440143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).