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

C18H22N6O2 — CID 71566968

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-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)c2cnccn2)CC1
InChIInChI=1S/C18H22N6O2/c19-9-13-7-12-8-15(12)24(13)18(26)16(20)11-1-5-23(6-2-11)17(25)14-10-21-3-4-22-14/h3-4,10-13,15-16H,1-2,5-8,20H2/t12-,13+,15+,16+/m1/s1
InChIKeyHLWYXKQJHAJBJV-VRKREXBASA-N
MW354.41 g/mol
LogP0.17
Rot. Bonds3

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

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566968) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-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-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566968
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-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)c2cnccn2)CC1
InChIInChI=1S/C18H22N6O2/c19-9-13-7-12-8-15(12)24(13)18(26)16(20)11-1-5-23(6-2-11)17(25)14-10-21-3-4-22-14/h3-4,10-13,15-16H,1-2,5-8,20H2/t12-,13+,15+,16+/m1/s1
InChIKeyHLWYXKQJHAJBJV-VRKREXBASA-N
XLogP0.17
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-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-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566968) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-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-(pyrazine-2-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-(pyrazine-2-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)c2cnccn2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is HLWYXKQJHAJBJV-VRKREXBASA-N. The full InChI is InChI=1S/C18H22N6O2/c19-9-13-7-12-8-15(12)24(13)18(26)16(20)11-1-5-23(6-2-11)17(25)14-10-21-3-4-22-14/h3-4,10-13,15-16H,1-2,5-8,20H2/t12-,13+,15+,16+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).