methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate

C16H24BrFN4O3 — CID 58583394

IUPACmethyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1nc(N[C@@H]2CN(C(=O)OC)C[C@@H]2OCCF)c(CC)nc1Br
InChIInChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-12-8-22(16(23)24-3)9-13(12)25-7-6-18/h12-13H,4-9H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyYXNDPWGCYQOQKU-OLZOCXBDSA-N
MW419.30 g/mol
LogP2.58
Rot. Bonds7

About methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate

methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 58583394) has the molecular formula C16H24BrFN4O3 and a molecular weight of 419.30 g/mol. Its IUPAC name is methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID58583394
Molecular FormulaC16H24BrFN4O3
Molecular Weight419.30 g/mol
Exact Mass418.10
IUPAC Namemethyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1nc(N[C@@H]2CN(C(=O)OC)C[C@@H]2OCCF)c(CC)nc1Br
InChIInChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-12-8-22(16(23)24-3)9-13(12)25-7-6-18/h12-13H,4-9H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyYXNDPWGCYQOQKU-OLZOCXBDSA-N
XLogP2.58
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (CID 58583394) is methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is CCc1nc(N[C@@H]2CN(C(=O)OC)C[C@@H]2OCCF)c(CC)nc1Br.
What is the InChIKey of methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is YXNDPWGCYQOQKU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24BrFN4O3/c1-4-10-14(17)19-11(5-2)15(20-10)21-12-8-22(16(23)24-3)9-13(12)25-7-6-18/h12-13H,4-9H2,1-3H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 419.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58583394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).