(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid

C24H33FN4O4 — CID 87940459

IUPAC(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1C(C)N(C(=O)O)C[C@@H]1OCCF
InChIInChI=1S/C24H33FN4O4/c1-6-18-22(17-9-8-16(32-5)12-14(17)3)26-19(7-2)23(27-18)28-21-15(4)29(24(30)31)13-20(21)33-11-10-25/h8-9,12,15,20-21H,6-7,10-11,13H2,1-5H3,(H,27,28)(H,30,31)/t15?,20-,21+/m0/s1
InChIKeyMVFPGOLMVMCEML-JDGCJKAJSA-N
MW460.55 g/mol
LogP4.10
Rot. Bonds9

About (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid

(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 87940459) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID87940459
Molecular FormulaC24H33FN4O4
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Name(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1C(C)N(C(=O)O)C[C@@H]1OCCF
InChIInChI=1S/C24H33FN4O4/c1-6-18-22(17-9-8-16(32-5)12-14(17)3)26-19(7-2)23(27-18)28-21-15(4)29(24(30)31)13-20(21)33-11-10-25/h8-9,12,15,20-21H,6-7,10-11,13H2,1-5H3,(H,27,28)(H,30,31)/t15?,20-,21+/m0/s1
InChIKeyMVFPGOLMVMCEML-JDGCJKAJSA-N
XLogP4.10
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
CID 87940125
3,6-diethyl-5-(4-methoxy-2-methylphenyl)-N-pyrrolidin-1-ylpyrazin-2-amine
CID 142247169
(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one
CID 58583504
3,6-diethyl-N-(1-methoxybutan-2-yl)-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
CID 159209645
(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one
CID 58583309
(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
CID 87941253
methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 91474549
methyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxypyrrolidine-1-carboxylate
CID 22147370
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 58914565
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11167579
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 69424833
[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
CID 22147318

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (CID 87940459) is (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid is CCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1C(C)N(C(=O)O)C[C@@H]1OCCF.
What is the InChIKey of (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is MVFPGOLMVMCEML-JDGCJKAJSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-6-18-22(17-9-8-16(32-5)12-14(17)3)26-19(7-2)23(27-18)28-21-15(4)29(24(30)31)13-20(21)33-11-10-25/h8-9,12,15,20-21H,6-7,10-11,13H2,1-5H3,(H,27,28)(H,30,31)/t15?,20-,21+/m0/s1.
What are the key properties of (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[3,6-diethyl-5-(4-methoxy-2-methylphenyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87940459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).