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

C22H20FN3O3S — CID 90430781

IUPAC4-[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
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)O)c2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C22H20FN3O3S/c23-17-4-10(12-5-19(22(28)29)30-9-12)1-2-11(17)3-13(8-24)25-21(27)20-16-7-18(26-20)15-6-14(15)16/h1-2,4-5,9,13-16,18,20,26H,3,6-7H2,(H,25,27)(H,28,29)/t13-,14+,15-,16+,18-,20-/m0/s1
InChIKeyKDKGBLTUQQGQOJ-SHIIKYBRSA-N
MW425.49 g/mol
LogP2.80
Rot. Bonds6

About 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

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 (PubChem CID 90430781) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90430781
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name4-[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
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)O)c2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C22H20FN3O3S/c23-17-4-10(12-5-19(22(28)29)30-9-12)1-2-11(17)3-13(8-24)25-21(27)20-16-7-18(26-20)15-6-14(15)16/h1-2,4-5,9,13-16,18,20,26H,3,6-7H2,(H,25,27)(H,28,29)/t13-,14+,15-,16+,18-,20-/m0/s1
InChIKeyKDKGBLTUQQGQOJ-SHIIKYBRSA-N
XLogP2.80
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[2-oxo-3-(2-thienyl)propanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507670
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,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
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
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(5-ethoxycarbonylthiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443152
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
Methyl 4-[4-[2-(2-azabicyclo[2.2.1]heptane-3-carbonylamino)-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 123436557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[C@H](Cc1ccc(-c2csc(C(=O)O)c2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is KDKGBLTUQQGQOJ-SHIIKYBRSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-17-4-10(12-5-19(22(28)29)30-9-12)1-2-11(17)3-13(8-24)25-21(27)20-16-7-18(26-20)15-6-14(15)16/h1-2,4-5,9,13-16,18,20,26H,3,6-7H2,(H,25,27)(H,28,29)/t13-,14+,15-,16+,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90430781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).