(2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C15H18F3N5O — CID 11056962

IUPAC(2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-3-4-13(22-9-11)21-6-5-20-10-14(24)23-7-1-2-12(23)8-19/h3-4,9,12,20H,1-2,5-7,10H2,(H,21,22)/t12-/m0/s1
InChIKeyBVNLLVGIMUHYEZ-LBPRGKRZSA-N
MW341.34 g/mol
LogP1.62
Rot. Bonds6

About (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11056962) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11056962
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name(2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-3-4-13(22-9-11)21-6-5-20-10-14(24)23-7-1-2-12(23)8-19/h3-4,9,12,20H,1-2,5-7,10H2,(H,21,22)/t12-/m0/s1
InChIKeyBVNLLVGIMUHYEZ-LBPRGKRZSA-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'}

Analyze (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 11056962) is (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BVNLLVGIMUHYEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3N5O/c16-15(17,18)11-3-4-13(22-9-11)21-6-5-20-10-14(24)23-7-1-2-12(23)8-19/h3-4,9,12,20H,1-2,5-7,10H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).