5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile

C28H23Cl2N5O3 — CID 25184228

IUPAC5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile
SMILESCCOc1c(C#N)cncc1C1CN(C(=O)c2ccc(-c3nc(C)no3)cc2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H23Cl2N5O3/c1-3-37-26-20(11-31)12-32-13-21(26)23-15-35(14-22(23)19-8-9-24(29)25(30)10-19)28(36)18-6-4-17(5-7-18)27-33-16(2)34-38-27/h4-10,12-13,22-23H,3,14-15H2,1-2H3
InChIKeyHXIWJEAEPANYTQ-UHFFFAOYSA-N
MW548.43 g/mol
LogP6.04
Rot. Bonds6

About 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile

5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile (PubChem CID 25184228) has the molecular formula C28H23Cl2N5O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile
PubChem CID25184228
Molecular FormulaC28H23Cl2N5O3
Molecular Weight548.43 g/mol
Exact Mass547.12
IUPAC Name5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile
SMILESCCOc1c(C#N)cncc1C1CN(C(=O)c2ccc(-c3nc(C)no3)cc2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H23Cl2N5O3/c1-3-37-26-20(11-31)12-32-13-21(26)23-15-35(14-22(23)19-8-9-24(29)25(30)10-19)28(36)18-6-4-17(5-7-18)27-33-16(2)34-38-27/h4-10,12-13,22-23H,3,14-15H2,1-2H3
InChIKeyHXIWJEAEPANYTQ-UHFFFAOYSA-N
XLogP6.04
TPSA105.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4S)-4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 143912988
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 36723947
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 39950040
5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67131399
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39581438
[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134048335
[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 57072970

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile (CID 25184228) is 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile is CCOc1c(C#N)cncc1C1CN(C(=O)c2ccc(-c3nc(C)no3)cc2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile?
The InChIKey is HXIWJEAEPANYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O3/c1-3-37-26-20(11-31)12-32-13-21(26)23-15-35(14-22(23)19-8-9-24(29)25(30)10-19)28(36)18-6-4-17(5-7-18)27-33-16(2)34-38-27/h4-10,12-13,22-23H,3,14-15H2,1-2H3.
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile?
5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile has a molecular weight of 548.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 25184228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).