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

C16H19FN6O — CID 44568169

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-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(c3ncccn3)C[C@@H]12
InChIInChI=1S/C16H19FN6O/c17-10-4-11(5-18)23(7-10)14(24)6-21-15-12-8-22(9-13(12)15)16-19-2-1-3-20-16/h1-3,10-13,15,21H,4,6-9H2/t10-,11-,12-,13+,15?/m0/s1
InChIKeyNXGCDTBNUXWSGM-BVIXPPBVSA-N
MW330.37 g/mol
LogP-0.04
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44568169) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-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-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44568169
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-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(c3ncccn3)C[C@@H]12
InChIInChI=1S/C16H19FN6O/c17-10-4-11(5-18)23(7-10)14(24)6-21-15-12-8-22(9-13(12)15)16-19-2-1-3-20-16/h1-3,10-13,15,21H,4,6-9H2/t10-,11-,12-,13+,15?/m0/s1
InChIKeyNXGCDTBNUXWSGM-BVIXPPBVSA-N
XLogP-0.04
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-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-[[(1S,5R)-3-pyrimidin-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-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44568169) is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-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-[[(1S,5R)-3-pyrimidin-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-[[(1S,5R)-3-pyrimidin-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(c3ncccn3)C[C@@H]12.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NXGCDTBNUXWSGM-BVIXPPBVSA-N. The full InChI is InChI=1S/C16H19FN6O/c17-10-4-11(5-18)23(7-10)14(24)6-21-15-12-8-22(9-13(12)15)16-19-2-1-3-20-16/h1-3,10-13,15,21H,4,6-9H2/t10-,11-,12-,13+,15?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 330.37 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44568169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).