4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

C23H24FN3 — CID 171773564

IUPAC4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3[C@H]4CC[C@@H]3[C@H](N)C4)c2C2CC2)cc1F
InChIInChI=1S/C23H24FN3/c24-20-10-15(6-7-16(20)12-25)19-3-1-2-17(23(19)14-4-5-14)13-27-18-8-9-22(27)21(26)11-18/h1-3,6-7,10,14,18,21-22H,4-5,8-9,11,13,26H2/t18-,21+,22+/m0/s1
InChIKeyJNFUFXFSXZVPBW-VLCRHTCISA-N
MW361.46 g/mol
LogP4.31
Rot. Bonds4

About 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile

4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (PubChem CID 171773564) has the molecular formula C23H24FN3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
PubChem CID171773564
Molecular FormulaC23H24FN3
Molecular Weight361.46 g/mol
Exact Mass361.20
IUPAC Name4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3[C@H]4CC[C@@H]3[C@H](N)C4)c2C2CC2)cc1F
InChIInChI=1S/C23H24FN3/c24-20-10-15(6-7-16(20)12-25)19-3-1-2-17(23(19)14-4-5-14)13-27-18-8-9-22(27)21(26)11-18/h1-3,6-7,10,14,18,21-22H,4-5,8-9,11,13,26H2/t18-,21+,22+/m0/s1
InChIKeyJNFUFXFSXZVPBW-VLCRHTCISA-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

Analyze 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171831810
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-[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-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
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-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165959

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile (CID 171773564) is 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cccc(CN3[C@H]4CC[C@@H]3[C@H](N)C4)c2C2CC2)cc1F.
What is the InChIKey of 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
The InChIKey is JNFUFXFSXZVPBW-VLCRHTCISA-N. The full InChI is InChI=1S/C23H24FN3/c24-20-10-15(6-7-16(20)12-25)19-3-1-2-17(23(19)14-4-5-14)13-27-18-8-9-22(27)21(26)11-18/h1-3,6-7,10,14,18,21-22H,4-5,8-9,11,13,26H2/t18-,21+,22+/m0/s1.
What are the key properties of 4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile?
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-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-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).