3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

C20H23BrN4O2 — CID 67128918

IUPAC3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cnc(N[C@@H]2CCN(CCc3ccc(Br)cc3)C2)cn1)C(=O)O
InChIInChI=1S/C20H23BrN4O2/c1-14(20(26)27)10-18-11-23-19(12-22-18)24-17-7-9-25(13-17)8-6-15-2-4-16(21)5-3-15/h2-5,10-12,17H,6-9,13H2,1H3,(H,23,24)(H,26,27)/t17-/m1/s1
InChIKeyVTRQIDAVEIQFFH-QGZVFWFLSA-N
MW431.33 g/mol
LogP3.46
Rot. Bonds7

About 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67128918) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67128918
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cnc(N[C@@H]2CCN(CCc3ccc(Br)cc3)C2)cn1)C(=O)O
InChIInChI=1S/C20H23BrN4O2/c1-14(20(26)27)10-18-11-23-19(12-22-18)24-17-7-9-25(13-17)8-6-15-2-4-16(21)5-3-15/h2-5,10-12,17H,6-9,13H2,1H3,(H,23,24)(H,26,27)/t17-/m1/s1
InChIKeyVTRQIDAVEIQFFH-QGZVFWFLSA-N
XLogP3.46
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128835
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684
2-methyl-3-[5-[[(3R)-1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128896
(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128791
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67129322
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (CID 67128918) is 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is CC(=Cc1cnc(N[C@@H]2CCN(CCc3ccc(Br)cc3)C2)cn1)C(=O)O.
What is the InChIKey of 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is VTRQIDAVEIQFFH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-14(20(26)27)10-18-11-23-19(12-22-18)24-17-7-9-25(13-17)8-6-15-2-4-16(21)5-3-15/h2-5,10-12,17H,6-9,13H2,1H3,(H,23,24)(H,26,27)/t17-/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 431.33 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67128918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).