(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid

C21H25Cl2FN4O5 — CID 87941253

IUPAC(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
SMILESCOCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1CN(C(=O)O)C[C@@H]1OCCF
InChIInChI=1S/C21H25Cl2FN4O5/c1-31-10-16-19(13-4-3-12(22)7-14(13)23)25-17(11-32-2)20(27-16)26-15-8-28(21(29)30)9-18(15)33-6-5-24/h3-4,7,15,18H,5-6,8-11H2,1-2H3,(H,26,27)(H,29,30)/t15-,18+/m1/s1
InChIKeySBUPFTQOFDBJCT-QAPCUYQASA-N
MW503.36 g/mol
LogP3.87
Rot. Bonds10

About (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid

(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid (PubChem CID 87941253) has the molecular formula C21H25Cl2FN4O5 and a molecular weight of 503.36 g/mol. Its IUPAC name is (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
PubChem CID87941253
Molecular FormulaC21H25Cl2FN4O5
Molecular Weight503.36 g/mol
Exact Mass502.12
IUPAC Name(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
SMILESCOCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1CN(C(=O)O)C[C@@H]1OCCF
InChIInChI=1S/C21H25Cl2FN4O5/c1-31-10-16-19(13-4-3-12(22)7-14(13)23)25-17(11-32-2)20(27-16)26-15-8-28(21(29)30)9-18(15)33-6-5-24/h3-4,7,15,18H,5-6,8-11H2,1-2H3,(H,26,27)(H,29,30)/t15-,18+/m1/s1
InChIKeySBUPFTQOFDBJCT-QAPCUYQASA-N
XLogP3.87
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid (CID 87941253) is (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid is COCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1CN(C(=O)O)C[C@@H]1OCCF.
What is the InChIKey of (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is SBUPFTQOFDBJCT-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25Cl2FN4O5/c1-31-10-16-19(13-4-3-12(22)7-14(13)23)25-17(11-32-2)20(27-16)26-15-8-28(21(29)30)9-18(15)33-6-5-24/h3-4,7,15,18H,5-6,8-11H2,1-2H3,(H,26,27)(H,29,30)/t15-,18+/m1/s1.
What are the key properties of (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 503.36 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87941253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).