N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide

C23H21FN4O — CID 86275613

IUPACN-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)C34CCC(CC3)N4)cc2)cc1F
InChIInChI=1S/C23H21FN4O/c24-21-12-17(5-6-18(21)13-25)16-3-1-15(2-4-16)11-20(14-26)27-22(29)23-9-7-19(28-23)8-10-23/h1-6,12,19-20,28H,7-11H2,(H,27,29)/t19?,20-,23?/m1/s1
InChIKeyGKQJTUJNAOVIAL-LRZVDXDASA-N
MW388.45 g/mol
LogP3.20
Rot. Bonds5

About N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide

N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 86275613) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID86275613
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC NameN-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)C34CCC(CC3)N4)cc2)cc1F
InChIInChI=1S/C23H21FN4O/c24-21-12-17(5-6-18(21)13-25)16-3-1-15(2-4-16)11-20(14-26)27-22(29)23-9-7-19(28-23)8-10-23/h1-6,12,19-20,28H,7-11H2,(H,27,29)/t19?,20-,23?/m1/s1
InChIKeyGKQJTUJNAOVIAL-LRZVDXDASA-N
XLogP3.20
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide (CID 86275613) is N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide is N#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)C34CCC(CC3)N4)cc2)cc1F.
What is the InChIKey of N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GKQJTUJNAOVIAL-LRZVDXDASA-N. The full InChI is InChI=1S/C23H21FN4O/c24-21-12-17(5-6-18(21)13-25)16-3-1-15(2-4-16)11-20(14-26)27-22(29)23-9-7-19(28-23)8-10-23/h1-6,12,19-20,28H,7-11H2,(H,27,29)/t19?,20-,23?/m1/s1.
What are the key properties of N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 86275613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).