2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate

C27H36Cl2FN5O4 — CID 22147372

IUPAC2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)OCCN2CCOCC2)CC1OCCF
InChIInChI=1S/C27H36Cl2FN5O4/c1-3-21-25(19-6-5-18(28)15-20(19)29)31-22(4-2)26(32-21)33-23-16-35(17-24(23)38-11-7-30)27(36)39-14-10-34-8-12-37-13-9-34/h5-6,15,23-24H,3-4,7-14,16-17H2,1-2H3,(H,32,33)
InChIKeyRFYNYDMLZFWSEK-UHFFFAOYSA-N
MW584.52 g/mol
LogP4.49
Rot. Bonds11

About 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate

2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 22147372) has the molecular formula C27H36Cl2FN5O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID22147372
Molecular FormulaC27H36Cl2FN5O4
Molecular Weight584.52 g/mol
Exact Mass583.21
IUPAC Name2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)OCCN2CCOCC2)CC1OCCF
InChIInChI=1S/C27H36Cl2FN5O4/c1-3-21-25(19-6-5-18(28)15-20(19)29)31-22(4-2)26(32-21)33-23-16-35(17-24(23)38-11-7-30)27(36)39-14-10-34-8-12-37-13-9-34/h5-6,15,23-24H,3-4,7-14,16-17H2,1-2H3,(H,32,33)
InChIKeyRFYNYDMLZFWSEK-UHFFFAOYSA-N
XLogP4.49
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (CID 22147372) is 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC1CN(C(=O)OCCN2CCOCC2)CC1OCCF.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is RFYNYDMLZFWSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2FN5O4/c1-3-21-25(19-6-5-18(28)15-20(19)29)31-22(4-2)26(32-21)33-23-16-35(17-24(23)38-11-7-30)27(36)39-14-10-34-8-12-37-13-9-34/h5-6,15,23-24H,3-4,7-14,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 584.52 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22147372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).