(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H22F3N5O2 — CID 71566967

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-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)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)16-2-1-12(10-26-16)18(29)27-5-3-11(4-6-27)17(25)19(30)28-14(9-24)7-13-8-15(13)28/h1-2,10-11,13-15,17H,3-8,25H2/t13-,14+,15+,17+/m1/s1
InChIKeyBEIBFMIXBXIWQQ-AESZEHBQSA-N
MW421.42 g/mol
LogP1.79
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566967) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566967
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-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)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)16-2-1-12(10-26-16)18(29)27-5-3-11(4-6-27)17(25)19(30)28-14(9-24)7-13-8-15(13)28/h1-2,10-11,13-15,17H,3-8,25H2/t13-,14+,15+,17+/m1/s1
InChIKeyBEIBFMIXBXIWQQ-AESZEHBQSA-N
XLogP1.79
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566967) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-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)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is BEIBFMIXBXIWQQ-AESZEHBQSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)16-2-1-12(10-26-16)18(29)27-5-3-11(4-6-27)17(25)19(30)28-14(9-24)7-13-8-15(13)28/h1-2,10-11,13-15,17H,3-8,25H2/t13-,14+,15+,17+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 421.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).