3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one

C19H19ClN4O — CID 147654612

IUPAC3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(N)(c2ccc(C#Cc3ccnc(Cl)c3)cn2)CC1(C)C
InChIInChI=1S/C19H19ClN4O/c1-18(2)12-19(21,17(25)24(18)3)15-7-6-14(11-23-15)5-4-13-8-9-22-16(20)10-13/h6-11H,12,21H2,1-3H3
InChIKeyGKDWYCUWHSDDJL-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.32
Rot. Bonds1

About 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one

3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 147654612) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one
PubChem CID147654612
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(N)(c2ccc(C#Cc3ccnc(Cl)c3)cn2)CC1(C)C
InChIInChI=1S/C19H19ClN4O/c1-18(2)12-19(21,17(25)24(18)3)15-7-6-14(11-23-15)5-4-13-8-9-22-16(20)10-13/h6-11H,12,21H2,1-3H3
InChIKeyGKDWYCUWHSDDJL-UHFFFAOYSA-N
XLogP2.32
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one (CID 147654612) is 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one is CN1C(=O)C(N)(c2ccc(C#Cc3ccnc(Cl)c3)cn2)CC1(C)C.
What is the InChIKey of 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is GKDWYCUWHSDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-18(2)12-19(21,17(25)24(18)3)15-7-6-14(11-23-15)5-4-13-8-9-22-16(20)10-13/h6-11H,12,21H2,1-3H3.
What are the key properties of 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one?
3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 354.84 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 147654612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).