(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone

C26H33Cl3N4O2 — CID 157158818

IUPAC(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1.CCCC1(C(=O)c2ccc(Cl)cn2)CCNC1
InChIInChI=1S/C13H16Cl2N2O.C13H17ClN2O/c1-2-5-13(6-7-16-8-13)11(18)10-4-3-9(14)12(15)17-10;1-2-5-13(6-7-15-9-13)12(17)11-4-3-10(14)8-16-11/h3-4,16H,2,5-8H2,1H3;3-4,8,15H,2,5-7,9H2,1H3
InChIKeyAMCZZPFAHXXSOD-UHFFFAOYSA-N
MW539.94 g/mol
LogP6.05
Rot. Bonds8

About (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone

(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 157158818) has the molecular formula C26H33Cl3N4O2 and a molecular weight of 539.94 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone
PubChem CID157158818
Molecular FormulaC26H33Cl3N4O2
Molecular Weight539.94 g/mol
Exact Mass538.17
IUPAC Name(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1.CCCC1(C(=O)c2ccc(Cl)cn2)CCNC1
InChIInChI=1S/C13H16Cl2N2O.C13H17ClN2O/c1-2-5-13(6-7-16-8-13)11(18)10-4-3-9(14)12(15)17-10;1-2-5-13(6-7-15-9-13)12(17)11-4-3-10(14)8-16-11/h3-4,16H,2,5-8H2,1H3;3-4,8,15H,2,5-7,9H2,1H3
InChIKeyAMCZZPFAHXXSOD-UHFFFAOYSA-N
XLogP6.05
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.94
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
CID 169427811
(3,4-dichlorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744722
(4-chloro-3-methoxyphenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744940
(3-propylpyrrolidin-3-yl)-thiophen-2-ylmethanone
CID 67327801
2-(2,5-dichlorophenyl)-1-(3-propylpiperidin-3-yl)ethanone
CID 116569754
(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 59744948
(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 44547630
(1-methylpyrazol-3-yl)-(4-propylpiperidin-4-yl)methanone
CID 103133140
(3-methyltriazol-4-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 114692008
(5-chloro-2-pyridinyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461122
(4-propoxyphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570590
N-(2-chloro-4-methyl-3-pyridinyl)-3-propylpyrrolidine-3-carboxamide
CID 65488896

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone (CID 157158818) is (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1.CCCC1(C(=O)c2ccc(Cl)cn2)CCNC1.
What is the InChIKey of (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is AMCZZPFAHXXSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O.C13H17ClN2O/c1-2-5-13(6-7-16-8-13)11(18)10-4-3-9(14)12(15)17-10;1-2-5-13(6-7-15-9-13)12(17)11-4-3-10(14)8-16-11/h3-4,16H,2,5-8H2,1H3;3-4,8,15H,2,5-7,9H2,1H3.
What are the key properties of (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone?
(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 539.94 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 157158818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).