(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid

C16H24BrFN4O3 — CID 87940125

IUPAC(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1nc(N[C@@H]2C(C)N(C(=O)O)C[C@@H]2OCCF)c(CC)nc1Br
InChIInChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-13-9(3)22(16(23)24)8-12(13)25-7-6-18/h9,12-13H,4-8H2,1-3H3,(H,20,21)(H,23,24)/t9?,12-,13+/m0/s1
InChIKeyUODXAKGPBZQNRE-COKTVNPCSA-N
MW419.30 g/mol
LogP2.88
Rot. Bonds7

About (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid

(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 87940125) has the molecular formula C16H24BrFN4O3 and a molecular weight of 419.30 g/mol. Its IUPAC name is (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID87940125
Molecular FormulaC16H24BrFN4O3
Molecular Weight419.30 g/mol
Exact Mass418.10
IUPAC Name(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1nc(N[C@@H]2C(C)N(C(=O)O)C[C@@H]2OCCF)c(CC)nc1Br
InChIInChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-13-9(3)22(16(23)24)8-12(13)25-7-6-18/h9,12-13H,4-8H2,1-3H3,(H,20,21)(H,23,24)/t9?,12-,13+/m0/s1
InChIKeyUODXAKGPBZQNRE-COKTVNPCSA-N
XLogP2.88
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (CID 87940125) is (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid is CCc1nc(N[C@@H]2C(C)N(C(=O)O)C[C@@H]2OCCF)c(CC)nc1Br.
What is the InChIKey of (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is UODXAKGPBZQNRE-COKTVNPCSA-N. The full InChI is InChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-13-9(3)22(16(23)24)8-12(13)25-7-6-18/h9,12-13H,4-8H2,1-3H3,(H,20,21)(H,23,24)/t9?,12-,13+/m0/s1.
What are the key properties of (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 419.30 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87940125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).