(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C14H17F3N6O — CID 162607066

IUPAC(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCCNc1cc(N2CCC[C@H]2C(=O)NC#N)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O/c1-2-5-19-10-7-11(22-13(21-10)14(15,16)17)23-6-3-4-9(23)12(24)20-8-18/h7,9H,2-6H2,1H3,(H,20,24)(H,19,21,22)/t9-/m0/s1
InChIKeyBYTNJXQXJZTBLA-VIFPVBQESA-N
MW342.33 g/mol
LogP1.88
Rot. Bonds5

About (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 162607066) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID162607066
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCCNc1cc(N2CCC[C@H]2C(=O)NC#N)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O/c1-2-5-19-10-7-11(22-13(21-10)14(15,16)17)23-6-3-4-9(23)12(24)20-8-18/h7,9H,2-6H2,1H3,(H,20,24)(H,19,21,22)/t9-/m0/s1
InChIKeyBYTNJXQXJZTBLA-VIFPVBQESA-N
XLogP1.88
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 162607066) is (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is CCCNc1cc(N2CCC[C@H]2C(=O)NC#N)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BYTNJXQXJZTBLA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-2-5-19-10-7-11(22-13(21-10)14(15,16)17)23-6-3-4-9(23)12(24)20-8-18/h7,9H,2-6H2,1H3,(H,20,24)(H,19,21,22)/t9-/m0/s1.
What are the key properties of (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyano-1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162607066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).