(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

C14H18FN5O — CID 44560250

IUPAC(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccccn1
InChIInChI=1S/C14H18FN5O/c15-11-7-12(8-16)20(10-11)14(21)9-17-5-6-19-13-3-1-2-4-18-13/h1-4,11-12,17H,5-7,9-10H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyXTDGOCCPXGQIJH-RYUDHWBXSA-N
MW291.33 g/mol
LogP0.55
Rot. Bonds6

About (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560250) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560250
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccccn1
InChIInChI=1S/C14H18FN5O/c15-11-7-12(8-16)20(10-11)14(21)9-17-5-6-19-13-3-1-2-4-18-13/h1-4,11-12,17H,5-7,9-10H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyXTDGOCCPXGQIJH-RYUDHWBXSA-N
XLogP0.55
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 44560250) is (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccccn1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XTDGOCCPXGQIJH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18FN5O/c15-11-7-12(8-16)20(10-11)14(21)9-17-5-6-19-13-3-1-2-4-18-13/h1-4,11-12,17H,5-7,9-10H2,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 291.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).