(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H20FN3O2S — CID 90430372

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20FN3O2S/c22-19-8-12(15-7-18(10-26)28-11-15)1-2-13(19)5-17(9-23)25-21(27)20-14-3-4-16(6-14)24-20/h1-2,7-8,10-11,14,16-17,20,24H,3-6H2,(H,25,27)/t14-,16+,17-,20-/m0/s1
InChIKeySYRXCYAVSLWRRR-FORWCCJISA-N
MW397.48 g/mol
LogP3.06
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430372) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430372
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20FN3O2S/c22-19-8-12(15-7-18(10-26)28-11-15)1-2-13(19)5-17(9-23)25-21(27)20-14-3-4-16(6-14)24-20/h1-2,7-8,10-11,14,16-17,20,24H,3-6H2,(H,25,27)/t14-,16+,17-,20-/m0/s1
InChIKeySYRXCYAVSLWRRR-FORWCCJISA-N
XLogP3.06
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443243
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443275
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 134130110
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430265
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430300
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430301
(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)-1-cyano-2-[2-fluoro-4-[5-(oxan-4-ylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430386
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430393
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430372) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2csc(C=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is SYRXCYAVSLWRRR-FORWCCJISA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-19-8-12(15-7-18(10-26)28-11-15)1-2-13(19)5-17(9-23)25-21(27)20-14-3-4-16(6-14)24-20/h1-2,7-8,10-11,14,16-17,20,24H,3-6H2,(H,25,27)/t14-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-formylthiophen-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).