4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide

C15H15ClFN5O2 — CID 166024255

IUPAC4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1C(C(=O)Nc2cc(C#N)c(=O)n(CCF)c2)CC(Cl)C1C#N
InChIInChI=1S/C15H15ClFN5O2/c1-21-12(5-11(16)13(21)7-19)14(23)20-10-4-9(6-18)15(24)22(8-10)3-2-17/h4,8,11-13H,2-3,5H2,1H3,(H,20,23)
InChIKeyDIQFQPGTCSYCAZ-UHFFFAOYSA-N
MW351.77 g/mol
LogP0.83
Rot. Bonds4

About 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide

4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 166024255) has the molecular formula C15H15ClFN5O2 and a molecular weight of 351.77 g/mol. Its IUPAC name is 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID166024255
Molecular FormulaC15H15ClFN5O2
Molecular Weight351.77 g/mol
Exact Mass351.09
IUPAC Name4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1C(C(=O)Nc2cc(C#N)c(=O)n(CCF)c2)CC(Cl)C1C#N
InChIInChI=1S/C15H15ClFN5O2/c1-21-12(5-11(16)13(21)7-19)14(23)20-10-4-9(6-18)15(24)22(8-10)3-2-17/h4,8,11-13H,2-3,5H2,1H3,(H,20,23)
InChIKeyDIQFQPGTCSYCAZ-UHFFFAOYSA-N
XLogP0.83
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide (CID 166024255) is 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide is CN1C(C(=O)Nc2cc(C#N)c(=O)n(CCF)c2)CC(Cl)C1C#N.
What is the InChIKey of 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is DIQFQPGTCSYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2/c1-21-12(5-11(16)13(21)7-19)14(23)20-10-4-9(6-18)15(24)22(8-10)3-2-17/h4,8,11-13H,2-3,5H2,1H3,(H,20,23).
What are the key properties of 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide?
4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 351.77 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyano-N-[5-cyano-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166024255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).