3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C18H16ClN3O2 — CID 123350679

IUPAC3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3cc(N)cc(Cl)n3)c2)C1=O
InChIInChI=1S/C18H16ClN3O2/c1-22-8-7-18(24,17(22)23)6-5-12-3-2-4-13(9-12)15-10-14(20)11-16(19)21-15/h2-4,9-11,24H,7-8H2,1H3,(H2,20,21)
InChIKeyNAVRRUVNBCMBQL-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.93
Rot. Bonds1

About 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 123350679) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID123350679
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3cc(N)cc(Cl)n3)c2)C1=O
InChIInChI=1S/C18H16ClN3O2/c1-22-8-7-18(24,17(22)23)6-5-12-3-2-4-13(9-12)15-10-14(20)11-16(19)21-15/h2-4,9-11,24H,7-8H2,1H3,(H2,20,21)
InChIKeyNAVRRUVNBCMBQL-UHFFFAOYSA-N
XLogP1.93
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
CID 159853137
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 166766008
(3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340877
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340546
3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341075
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175219535
8-amino-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-5-carbonitrile
CID 155340741
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(oxetan-3-yloxy)pyridine-2-carboxamide
CID 123720096

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 123350679) is 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(C#Cc2cccc(-c3cc(N)cc(Cl)n3)c2)C1=O.
What is the InChIKey of 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is NAVRRUVNBCMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-22-8-7-18(24,17(22)23)6-5-12-3-2-4-13(9-12)15-10-14(20)11-16(19)21-15/h2-4,9-11,24H,7-8H2,1H3,(H2,20,21).
What are the key properties of 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 341.80 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 123350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).