5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid

C21H20FN3O3S — CID 90430738

IUPAC5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)O)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20FN3O3S/c22-16-9-12(17-5-6-18(29-17)21(27)28)2-1-11(16)7-15(10-23)25-20(26)19-13-3-4-14(8-13)24-19/h1-2,5-6,9,13-15,19,24H,3-4,7-8H2,(H,25,26)(H,27,28)/t13-,14+,15-,19-/m0/s1
InChIKeyUKXCOIVMRZGJFO-YGTYGHESSA-N
MW413.47 g/mol
LogP2.94
Rot. Bonds6

About 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid

5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid (PubChem CID 90430738) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
PubChem CID90430738
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)O)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20FN3O3S/c22-16-9-12(17-5-6-18(29-17)21(27)28)2-1-11(16)7-15(10-23)25-20(26)19-13-3-4-14(8-13)24-19/h1-2,5-6,9,13-15,19,24H,3-4,7-8H2,(H,25,26)(H,27,28)/t13-,14+,15-,19-/m0/s1
InChIKeyUKXCOIVMRZGJFO-YGTYGHESSA-N
XLogP2.94
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430439
(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
(1R,3S,4S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430316
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
(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430394
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid?
The IUPAC name of 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) is 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid is N#C[C@H](Cc1ccc(-c2ccc(C(=O)O)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid?
The InChIKey is UKXCOIVMRZGJFO-YGTYGHESSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-16-9-12(17-5-6-18(29-17)21(27)28)2-1-11(16)7-15(10-23)25-20(26)19-13-3-4-14(8-13)24-19/h1-2,5-6,9,13-15,19,24H,3-4,7-8H2,(H,25,26)(H,27,28)/t13-,14+,15-,19-/m0/s1.
What are the key properties of 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid?
5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90430738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).