4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile

C22H20F4N4O — CID 24753187

IUPAC4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C[C@@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1
InChIInChI=1S/C22H20F4N4O/c23-17-8-19(25)18(24)5-13(17)4-14(28)6-22(31)30-11-15-7-16(30)10-29(15)21-2-1-12(9-27)3-20(21)26/h1-3,5,8,14-16H,4,6-7,10-11,28H2/t14-,15-,16+/m1/s1
InChIKeyNKNWXCINBJHSQW-OAGGEKHMSA-N
MW432.42 g/mol
LogP2.86
Rot. Bonds5

About 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile

4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile (PubChem CID 24753187) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile
PubChem CID24753187
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C[C@@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1
InChIInChI=1S/C22H20F4N4O/c23-17-8-19(25)18(24)5-13(17)4-14(28)6-22(31)30-11-15-7-16(30)10-29(15)21-2-1-12(9-27)3-20(21)26/h1-3,5,8,14-16H,4,6-7,10-11,28H2/t14-,15-,16+/m1/s1
InChIKeyNKNWXCINBJHSQW-OAGGEKHMSA-N
XLogP2.86
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 69029163
(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 24753456
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 144686082
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
CID 143837046
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482670
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methyl-3,5-dihydro-1,4-benzodiazepin-2-one
CID 68638387

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile (CID 24753187) is 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2C[C@@H]3C[C@@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1.
What is the InChIKey of 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile?
The InChIKey is NKNWXCINBJHSQW-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H20F4N4O/c23-17-8-19(25)18(24)5-13(17)4-14(28)6-22(31)30-11-15-7-16(30)10-29(15)21-2-1-12(9-27)3-20(21)26/h1-3,5,8,14-16H,4,6-7,10-11,28H2/t14-,15-,16+/m1/s1.
What are the key properties of 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile?
4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile has a molecular weight of 432.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 24753187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).