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

C17H19FN6O3 — CID 44567668

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-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(c3ccc([N+](=O)[O-])cn3)C[C@@H]12
InChIInChI=1S/C17H19FN6O3/c18-10-3-12(4-19)23(7-10)16(25)6-21-17-13-8-22(9-14(13)17)15-2-1-11(5-20-15)24(26)27/h1-2,5,10,12-14,17,21H,3,6-9H2/t10-,12-,13-,14+,17?/m0/s1
InChIKeyFKRMMWVMZKHKIJ-JAKUGRDNSA-N
MW374.38 g/mol
LogP0.48
Rot. Bonds5

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

(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44567668) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-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-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44567668
Molecular FormulaC17H19FN6O3
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-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(c3ccc([N+](=O)[O-])cn3)C[C@@H]12
InChIInChI=1S/C17H19FN6O3/c18-10-3-12(4-19)23(7-10)16(25)6-21-17-13-8-22(9-14(13)17)15-2-1-11(5-20-15)24(26)27/h1-2,5,10,12-14,17,21H,3,6-9H2/t10-,12-,13-,14+,17?/m0/s1
InChIKeyFKRMMWVMZKHKIJ-JAKUGRDNSA-N
XLogP0.48
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-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-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44567668) is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-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-(5-nitro-2-pyridinyl)-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-(5-nitro-2-pyridinyl)-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(c3ccc([N+](=O)[O-])cn3)C[C@@H]12.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is FKRMMWVMZKHKIJ-JAKUGRDNSA-N. The full InChI is InChI=1S/C17H19FN6O3/c18-10-3-12(4-19)23(7-10)16(25)6-21-17-13-8-22(9-14(13)17)15-2-1-11(5-20-15)24(26)27/h1-2,5,10,12-14,17,21H,3,6-9H2/t10-,12-,13-,14+,17?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 374.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).