(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone

C18H15ClN2O — CID 155961901

IUPAC(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone
SMILESC#Cc1ccc(C2CCCN2C(=O)c2ncccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O/c1-2-13-7-9-14(10-8-13)16-6-4-12-21(16)18(22)17-15(19)5-3-11-20-17/h1,3,5,7-11,16H,4,6,12H2
InChIKeyAPDDGCIQYVEFJW-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.69
Rot. Bonds2

About (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone

(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 155961901) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone
PubChem CID155961901
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone
SMILESC#Cc1ccc(C2CCCN2C(=O)c2ncccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O/c1-2-13-7-9-14(10-8-13)16-6-4-12-21(16)18(22)17-15(19)5-3-11-20-17/h1,3,5,7-11,16H,4,6,12H2
InChIKeyAPDDGCIQYVEFJW-UHFFFAOYSA-N
XLogP3.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethynylphenyl)pyrrolidin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 155960376
(3,6-dichloro-2-pyridinyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 30417532
4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile
CID 155961905
(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 34608733
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 43060389
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 30777913
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 93064619
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 25348089
(2-amino-6-chlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 63658212
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(3-bromo-2-chlorophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 103993846

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone (CID 155961901) is (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone is C#Cc1ccc(C2CCCN2C(=O)c2ncccc2Cl)cc1.
What is the InChIKey of (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is APDDGCIQYVEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-2-13-7-9-14(10-8-13)16-6-4-12-21(16)18(22)17-15(19)5-3-11-20-17/h1,3,5,7-11,16H,4,6,12H2.
What are the key properties of (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone?
(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 310.78 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155961901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).