4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

C24H26FN3 — CID 171773344

IUPAC4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CC4CCC3C(N)C4)c2C2CC2)cc1F
InChIInChI=1S/C24H26FN3/c25-21-11-17(7-8-18(21)12-26)20-3-1-2-19(24(20)16-5-6-16)14-28-13-15-4-9-23(28)22(27)10-15/h1-3,7-8,11,15-16,22-23H,4-6,9-10,13-14,27H2
InChIKeyPWQRZWGXZMBRTR-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.55
Rot. Bonds4

About 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (PubChem CID 171773344) has the molecular formula C24H26FN3 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
PubChem CID171773344
Molecular FormulaC24H26FN3
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CC4CCC3C(N)C4)c2C2CC2)cc1F
InChIInChI=1S/C24H26FN3/c25-21-11-17(7-8-18(21)12-26)20-3-1-2-19(24(20)16-5-6-16)14-28-13-15-4-9-23(28)22(27)10-15/h1-3,7-8,11,15-16,22-23H,4-6,9-10,13-14,27H2
InChIKeyPWQRZWGXZMBRTR-UHFFFAOYSA-N
XLogP4.55
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171831810
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773301
4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane
CID 171831302
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
CID 171773575
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773462
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773418
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
CID 171831675

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (CID 171773344) is 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cccc(CN3CC4CCC3C(N)C4)c2C2CC2)cc1F.
What is the InChIKey of 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The InChIKey is PWQRZWGXZMBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3/c25-21-11-17(7-8-18(21)12-26)20-3-1-2-19(24(20)16-5-6-16)14-28-13-15-4-9-23(28)22(27)10-15/h1-3,7-8,11,15-16,22-23H,4-6,9-10,13-14,27H2.
What are the key properties of 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile has a molecular weight of 375.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).