(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C15H18F3N5O — CID 11727562

IUPAC(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)12-4-1-5-21-14(12)22-7-6-20-10-13(24)23-8-2-3-11(23)9-19/h1,4-5,11,20H,2-3,6-8,10H2,(H,21,22)/t11-/m0/s1
InChIKeyUKVJSTVBJROOEP-NSHDSACASA-N
MW341.34 g/mol
LogP1.62
Rot. Bonds6

About (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11727562) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11727562
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)12-4-1-5-21-14(12)22-7-6-20-10-13(24)23-8-2-3-11(23)9-19/h1,4-5,11,20H,2-3,6-8,10H2,(H,21,22)/t11-/m0/s1
InChIKeyUKVJSTVBJROOEP-NSHDSACASA-N
XLogP1.62
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.62
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)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 11727562) is (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is UKVJSTVBJROOEP-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3N5O/c16-15(17,18)12-4-1-5-21-14(12)22-7-6-20-10-13(24)23-8-2-3-11(23)9-19/h1,4-5,11,20H,2-3,6-8,10H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 341.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11727562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).