2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

C21H20Cl2N4O2 — CID 99815930

IUPAC2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-16-9-19(21-25-11-18(26-21)14-3-2-6-24-10-14)27(12-16)20(28)7-13-4-5-15(22)8-17(13)23/h2-6,8,10-11,16,19H,7,9,12H2,1H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyBUYUAIDNIVJKQS-APWZRJJASA-N
MW431.32 g/mol
LogP4.31
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99815930) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID99815930
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-16-9-19(21-25-11-18(26-21)14-3-2-6-24-10-14)27(12-16)20(28)7-13-4-5-15(22)8-17(13)23/h2-6,8,10-11,16,19H,7,9,12H2,1H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyBUYUAIDNIVJKQS-APWZRJJASA-N
XLogP4.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone (CID 99815930) is 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is BUYUAIDNIVJKQS-APWZRJJASA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-29-16-9-19(21-25-11-18(26-21)14-3-2-6-24-10-14)27(12-16)20(28)7-13-4-5-15(22)8-17(13)23/h2-6,8,10-11,16,19H,7,9,12H2,1H3,(H,25,26)/t16-,19+/m1/s1.
What are the key properties of 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 431.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99815930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).