4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

C23H24FN3 — CID 171773289

IUPAC4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CN3C[C@]4(N)CC[C@H]3C4)ccc2C2CC2)cc1F
InChIInChI=1S/C23H24FN3/c24-22-10-17(4-5-18(22)12-25)21-9-15(1-6-20(21)16-2-3-16)13-27-14-23(26)8-7-19(27)11-23/h1,4-6,9-10,16,19H,2-3,7-8,11,13-14,26H2/t19-,23-/m0/s1
InChIKeyCDEAEPIFCZUPNW-CVDCTZTESA-N
MW361.46 g/mol
LogP4.31
Rot. Bonds4

About 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (PubChem CID 171773289) has the molecular formula C23H24FN3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
PubChem CID171773289
Molecular FormulaC23H24FN3
Molecular Weight361.46 g/mol
Exact Mass361.20
IUPAC Name4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CN3C[C@]4(N)CC[C@H]3C4)ccc2C2CC2)cc1F
InChIInChI=1S/C23H24FN3/c24-22-10-17(4-5-18(22)12-25)21-9-15(1-6-20(21)16-2-3-16)13-27-14-23(26)8-7-19(27)11-23/h1,4-6,9-10,16,19H,2-3,7-8,11,13-14,26H2/t19-,23-/m0/s1
InChIKeyCDEAEPIFCZUPNW-CVDCTZTESA-N
XLogP4.31
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[(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-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 142479146
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
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-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
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)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile
CID 175639124
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-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
CID 175936785
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (CID 171773289) is 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(CN3C[C@]4(N)CC[C@H]3C4)ccc2C2CC2)cc1F.
What is the InChIKey of 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The InChIKey is CDEAEPIFCZUPNW-CVDCTZTESA-N. The full InChI is InChI=1S/C23H24FN3/c24-22-10-17(4-5-18(22)12-25)21-9-15(1-6-20(21)16-2-3-16)13-27-14-23(26)8-7-19(27)11-23/h1,4-6,9-10,16,19H,2-3,7-8,11,13-14,26H2/t19-,23-/m0/s1.
What are the key properties of 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile has a molecular weight of 361.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).