3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

C18H19FN4O2 — CID 68962577

IUPAC3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3F)C2)cn1
InChIInChI=1S/C18H19FN4O2/c19-16-4-2-1-3-13(16)11-23-8-7-15(12-23)22-17-10-20-14(9-21-17)5-6-18(24)25/h1-6,9-10,15H,7-8,11-12H2,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyMDWDFXMVMNIGHN-OAHLLOKOSA-N
MW342.37 g/mol
LogP2.40
Rot. Bonds6

About 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 68962577) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID68962577
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3F)C2)cn1
InChIInChI=1S/C18H19FN4O2/c19-16-4-2-1-3-13(16)11-23-8-7-15(12-23)22-17-10-20-14(9-21-17)5-6-18(24)25/h1-6,9-10,15H,7-8,11-12H2,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyMDWDFXMVMNIGHN-OAHLLOKOSA-N
XLogP2.40
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128834
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69340376
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
3-[5-[[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128968
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 68962577) is 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3F)C2)cn1.
What is the InChIKey of 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is MDWDFXMVMNIGHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-16-4-2-1-3-13(16)11-23-8-7-15(12-23)22-17-10-20-14(9-21-17)5-6-18(24)25/h1-6,9-10,15H,7-8,11-12H2,(H,21,22)(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 342.37 g/mol, XLogP of 2.40, 6 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-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68962577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).