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

C18H25F3N4O — CID 90957993

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

2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 90957993) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-[(5S)-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: 2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 90957993
• Molecular Formula: C18H25F3N4O
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.20
• IUPAC Name: 2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: N#CC1CC2CC2N1C(=O)[C@@H](N)C1CC2CC[C@@H](C1)N2CCC(F)(F)F
• InChI: 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-/m0/s1
• InChIKey: AMUGAMGEXOEPBQ-UUEBAYOYSA-N
• XLogP: 2.02
• TPSA: 73.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-[(5S)-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 2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 90957993) is 2-[(2S)-2-amino-2-[(5S)-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 2-[(2S)-2-amino-2-[(5S)-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 2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1CC2CC2N1C(=O)[C@@H](N)C1CC2CC[C@@H](C1)N2CCC(F)(F)F.

What is the InChIKey of 2-[(2S)-2-amino-2-[(5S)-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-UUEBAYOYSA-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-/m0/s1.

What are the key properties of 2-[(2S)-2-amino-2-[(5S)-8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

2-[(2S)-2-amino-2-[(5S)-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 2-[(2S)-2-amino-2-[(5S)-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 90957993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).