(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C18H25F3N4O — CID 25231863

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25/h10-16H,1-8,23H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1
InChIKeyAMUGAMGEXOEPBQ-AFWVLNJPSA-N
MW370.42 g/mol
LogP2.02
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 25231863) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID25231863
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25/h10-16H,1-8,23H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1
InChIKeyAMUGAMGEXOEPBQ-AFWVLNJPSA-N
XLogP2.02
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 25231863) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2CCC(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is AMUGAMGEXOEPBQ-AFWVLNJPSA-N. The full InChI is InChI=1S/C18H25F3N4O/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25/h10-16H,1-8,23H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 25231863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).