5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile

C17H16FN5O2 — CID 97076768

IUPAC5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H16FN5O2/c18-14-2-1-12(13(7-14)8-19)10-22-6-5-15(11-22)21-17-4-3-16(9-20-17)23(24)25/h1-4,7,9,15H,5-6,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyKYLHHWBESZGFND-HNNXBMFYSA-N
MW341.35 g/mol
LogP2.69
Rot. Bonds5

About 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 97076768) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID97076768
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H16FN5O2/c18-14-2-1-12(13(7-14)8-19)10-22-6-5-15(11-22)21-17-4-3-16(9-20-17)23(24)25/h1-4,7,9,15H,5-6,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyKYLHHWBESZGFND-HNNXBMFYSA-N
XLogP2.69
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 99847604
1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 75496969
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile (CID 97076768) is 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1CN1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is KYLHHWBESZGFND-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-14-2-1-12(13(7-14)8-19)10-22-6-5-15(11-22)21-17-4-3-16(9-20-17)23(24)25/h1-4,7,9,15H,5-6,10-11H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 341.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97076768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).