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

C20H20FN3O2 — CID 90430737

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccco2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H20FN3O2/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1
InChIKeyXSWSPBCODWKSAB-RCJHGTSTSA-N
MW353.40 g/mol
LogP2.78
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430737) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-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-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430737
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccco2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H20FN3O2/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1
InChIKeyXSWSPBCODWKSAB-RCJHGTSTSA-N
XLogP2.78
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-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-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430737) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-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-(furan-2-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-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccco2)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-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XSWSPBCODWKSAB-RCJHGTSTSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).