4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane

C26H31F2N3 — CID 171831302

IUPAC4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane
SMILESCC.CC12CCN1C(Cc1cc(F)cc(-c3ccc(C#N)c(F)c3)c1C1CC1)C[C@H]2N
InChIInChI=1S/C24H25F2N3.C2H6/c1-24-6-7-29(24)19(12-22(24)28)9-17-8-18(25)11-20(23(17)14-2-3-14)15-4-5-16(13-27)21(26)10-15;1-2/h4-5,8,10-11,14,19,22H,2-3,6-7,9,12,28H2,1H3;1-2H3/t19?,22-,24?;/m1./s1
InChIKeyGADXYTOSRWSCEM-LRUMZXSKSA-N
MW423.55 g/mol
LogP5.51
Rot. Bonds4

About 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane

4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane (PubChem CID 171831302) has the molecular formula C26H31F2N3 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane
PubChem CID171831302
Molecular FormulaC26H31F2N3
Molecular Weight423.55 g/mol
Exact Mass423.25
IUPAC Name4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane
SMILESCC.CC12CCN1C(Cc1cc(F)cc(-c3ccc(C#N)c(F)c3)c1C1CC1)C[C@H]2N
InChIInChI=1S/C24H25F2N3.C2H6/c1-24-6-7-29(24)19(12-22(24)28)9-17-8-18(25)11-20(23(17)14-2-3-14)15-4-5-16(13-27)21(26)10-15;1-2/h4-5,8,10-11,14,19,22H,2-3,6-7,9,12,28H2,1H3;1-2H3/t19?,22-,24?;/m1./s1
InChIKeyGADXYTOSRWSCEM-LRUMZXSKSA-N
XLogP5.51
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442
4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 142479146
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
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
2-[1-(3-aminopropyl)piperidin-4-yl]-4-fluorobenzonitrile;hydrochloride
CID 18326590
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
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-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane?
The IUPAC name of 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) is 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane.
What is the SMILES notation for 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane?
The canonical SMILES for 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane is CC.CC12CCN1C(Cc1cc(F)cc(-c3ccc(C#N)c(F)c3)c1C1CC1)C[C@H]2N.
What is the InChIKey of 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane?
The InChIKey is GADXYTOSRWSCEM-LRUMZXSKSA-N. The full InChI is InChI=1S/C24H25F2N3.C2H6/c1-24-6-7-29(24)19(12-22(24)28)9-17-8-18(25)11-20(23(17)14-2-3-14)15-4-5-16(13-27)21(26)10-15;1-2/h4-5,8,10-11,14,19,22H,2-3,6-7,9,12,28H2,1H3;1-2H3/t19?,22-,24?;/m1./s1.
What are the key properties of 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane?
4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane has a molecular weight of 423.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane is sourced from PubChem (CID 171831302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).