(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H23FN4O2 — CID 155276391

IUPAC(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CCC1C2
InChIInChI=1S/C23H23FN4O2/c24-20-11-15(13-1-3-14(4-2-13)22(26)29)5-6-16(20)9-19(12-25)28-23(30)21-17-7-8-18(10-17)27-21/h1-6,11,17-19,21,27H,7-10H2,(H2,26,29)(H,28,30)/t17?,18-,19?,21+/m1/s1
InChIKeyNQZMPJPNGZQKNA-DRDORILISA-N
MW406.46 g/mol
LogP2.28
Rot. Bonds6

About (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276391) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155276391
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CCC1C2
InChIInChI=1S/C23H23FN4O2/c24-20-11-15(13-1-3-14(4-2-13)22(26)29)5-6-16(20)9-19(12-25)28-23(30)21-17-7-8-18(10-17)27-21/h1-6,11,17-19,21,27H,7-10H2,(H2,26,29)(H,28,30)/t17?,18-,19?,21+/m1/s1
InChIKeyNQZMPJPNGZQKNA-DRDORILISA-N
XLogP2.28
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443250
(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701002
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430644
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430865
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276391) is (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CCC1C2.
What is the InChIKey of (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NQZMPJPNGZQKNA-DRDORILISA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-20-11-15(13-1-3-14(4-2-13)22(26)29)5-6-16(20)9-19(12-25)28-23(30)21-17-7-8-18(10-17)27-21/h1-6,11,17-19,21,27H,7-10H2,(H2,26,29)(H,28,30)/t17?,18-,19?,21+/m1/s1.
What are the key properties of (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).