(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C17H20FN5O — CID 44567653

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccccn3)C[C@@H]12
InChIInChI=1S/C17H20FN5O/c18-11-5-12(6-19)23(8-11)16(24)7-21-17-13-9-22(10-14(13)17)15-3-1-2-4-20-15/h1-4,11-14,17,21H,5,7-10H2/t11-,12-,13-,14+,17?/m0/s1
InChIKeySGZSKDAIMPUTKY-BIIJERNFSA-N
MW329.38 g/mol
LogP0.57
Rot. Bonds4

About (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44567653) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44567653
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccccn3)C[C@@H]12
InChIInChI=1S/C17H20FN5O/c18-11-5-12(6-19)23(8-11)16(24)7-21-17-13-9-22(10-14(13)17)15-3-1-2-4-20-15/h1-4,11-14,17,21H,5,7-10H2/t11-,12-,13-,14+,17?/m0/s1
InChIKeySGZSKDAIMPUTKY-BIIJERNFSA-N
XLogP0.57
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44567653) is (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccccn3)C[C@@H]12.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is SGZSKDAIMPUTKY-BIIJERNFSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-11-5-12(6-19)23(8-11)16(24)7-21-17-13-9-22(10-14(13)17)15-3-1-2-4-20-15/h1-4,11-14,17,21H,5,7-10H2/t11-,12-,13-,14+,17?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).