2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol

C25H36FN5O2 — CID 143319397

IUPAC2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol
SMILESCC(C)C(c1ccc(F)cc1)N1CC2C[C@H]1CN2CC(N)C(=O)N1C(C#N)CC2CC21.CO
InChIInChI=1S/C24H32FN5O.CH4O/c1-14(2)23(15-3-5-17(25)6-4-15)29-12-19-9-20(29)11-28(19)13-21(27)24(31)30-18(10-26)7-16-8-22(16)30;1-2/h3-6,14,16,18-23H,7-9,11-13,27H2,1-2H3;2H,1H3/t16?,18?,19?,20-,21?,22?,23?;/m0./s1
InChIKeyRUMPCKZKUSVRPH-CBVAOCSESA-N
MW457.59 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol

2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol (PubChem CID 143319397) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol.

Molecular Properties

Compound Name2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol
PubChem CID143319397
Molecular FormulaC25H36FN5O2
Molecular Weight457.59 g/mol
Exact Mass457.29
IUPAC Name2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol
SMILESCC(C)C(c1ccc(F)cc1)N1CC2C[C@H]1CN2CC(N)C(=O)N1C(C#N)CC2CC21.CO
InChIInChI=1S/C24H32FN5O.CH4O/c1-14(2)23(15-3-5-17(25)6-4-15)29-12-19-9-20(29)11-28(19)13-21(27)24(31)30-18(10-26)7-16-8-22(16)30;1-2/h3-6,14,16,18-23H,7-9,11-13,27H2,1-2H3;2H,1H3/t16?,18?,19?,20-,21?,22?,23?;/m0./s1
InChIKeyRUMPCKZKUSVRPH-CBVAOCSESA-N
XLogP1.73
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol with MolForge

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Related Compounds

(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643061
(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000237
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140511173
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143276
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998175
(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000472
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143237
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643066
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998228
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143256
(3S,5S)-2-[(2S)-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642225
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998027

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol?
The IUPAC name of 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol (CID 143319397) is 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol.
What is the SMILES notation for 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol?
The canonical SMILES for 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol is CC(C)C(c1ccc(F)cc1)N1CC2C[C@H]1CN2CC(N)C(=O)N1C(C#N)CC2CC21.CO.
What is the InChIKey of 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol?
The InChIKey is RUMPCKZKUSVRPH-CBVAOCSESA-N. The full InChI is InChI=1S/C24H32FN5O.CH4O/c1-14(2)23(15-3-5-17(25)6-4-15)29-12-19-9-20(29)11-28(19)13-21(27)24(31)30-18(10-26)7-16-8-22(16)30;1-2/h3-6,14,16,18-23H,7-9,11-13,27H2,1-2H3;2H,1H3/t16?,18?,19?,20-,21?,22?,23?;/m0./s1.
What are the key properties of 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol?
2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol has a molecular weight of 457.59 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol is sourced from PubChem (CID 143319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).