(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C24H30F3N5O2 — CID 143416195

IUPAC(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(c1cccc(C(F)(F)F)c1)N1C2CC(C1O)N(CC(N)C(=O)N1C(C#N)CC3C1[C@H]3C)C2
InChIInChI=1S/C24H30F3N5O2/c1-12-18-7-16(9-28)32(21(12)18)22(33)19(29)11-30-10-17-8-20(30)23(34)31(17)13(2)14-4-3-5-15(6-14)24(25,26)27/h3-6,12-13,16-21,23,34H,7-8,10-11,29H2,1-2H3/t12-,13?,16?,17?,18?,19?,20?,21?,23?/m0/s1
InChIKeyKWIKNIVRFDJVDK-JURJJCJWSA-N
MW477.53 g/mol
LogP1.93
Rot. Bonds5

About (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 143416195) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID143416195
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(c1cccc(C(F)(F)F)c1)N1C2CC(C1O)N(CC(N)C(=O)N1C(C#N)CC3C1[C@H]3C)C2
InChIInChI=1S/C24H30F3N5O2/c1-12-18-7-16(9-28)32(21(12)18)22(33)19(29)11-30-10-17-8-20(30)23(34)31(17)13(2)14-4-3-5-15(6-14)24(25,26)27/h3-6,12-13,16-21,23,34H,7-8,10-11,29H2,1-2H3/t12-,13?,16?,17?,18?,19?,20?,21?,23?/m0/s1
InChIKeyKWIKNIVRFDJVDK-JURJJCJWSA-N
XLogP1.93
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 143416195) is (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(c1cccc(C(F)(F)F)c1)N1C2CC(C1O)N(CC(N)C(=O)N1C(C#N)CC3C1[C@H]3C)C2.
What is the InChIKey of (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is KWIKNIVRFDJVDK-JURJJCJWSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-12-18-7-16(9-28)32(21(12)18)22(33)19(29)11-30-10-17-8-20(30)23(34)31(17)13(2)14-4-3-5-15(6-14)24(25,26)27/h3-6,12-13,16-21,23,34H,7-8,10-11,29H2,1-2H3/t12-,13?,16?,17?,18?,19?,20?,21?,23?/m0/s1.
What are the key properties of (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[2-amino-3-[6-hydroxy-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 143416195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).