3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

C19H22Cl2N4O3 — CID 22147412

IUPAC3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)O)CC1O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-13-17(11-6-5-10(20)7-12(11)21)22-14(4-2)18(23-13)24-15-8-25(19(27)28)9-16(15)26/h5-7,15-16,26H,3-4,8-9H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyHAXRMMLUCZVEOR-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.71
Rot. Bonds5

About 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 22147412) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID22147412
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Name3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)O)CC1O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-13-17(11-6-5-10(20)7-12(11)21)22-14(4-2)18(23-13)24-15-8-25(19(27)28)9-16(15)26/h5-7,15-16,26H,3-4,8-9H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyHAXRMMLUCZVEOR-UHFFFAOYSA-N
XLogP3.71
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (CID 22147412) is 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)O)CC1O.
What is the InChIKey of 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is HAXRMMLUCZVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-3-13-17(11-6-5-10(20)7-12(11)21)22-14(4-2)18(23-13)24-15-8-25(19(27)28)9-16(15)26/h5-7,15-16,26H,3-4,8-9H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 425.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22147412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).