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

C19H28N4O2 — CID 67128922

IUPAC3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CCC3CCCCC3)C2)cn1
InChIInChI=1S/C19H28N4O2/c24-19(25)7-6-16-12-21-18(13-20-16)22-17-9-11-23(14-17)10-8-15-4-2-1-3-5-15/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,21,22)(H,24,25)/t17-/m1/s1
InChIKeyDGBUTPBBPMELJU-QGZVFWFLSA-N
MW344.46 g/mol
LogP3.03
Rot. Bonds7

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

3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 67128922) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID67128922
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CCC3CCCCC3)C2)cn1
InChIInChI=1S/C19H28N4O2/c24-19(25)7-6-16-12-21-18(13-20-16)22-17-9-11-23(14-17)10-8-15-4-2-1-3-5-15/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,21,22)(H,24,25)/t17-/m1/s1
InChIKeyDGBUTPBBPMELJU-QGZVFWFLSA-N
XLogP3.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.03
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-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128791
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684
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-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128834
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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
(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
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69340376

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 67128922) is 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N[C@@H]2CCN(CCC3CCCCC3)C2)cn1.
What is the InChIKey of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is DGBUTPBBPMELJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-19(25)7-6-16-12-21-18(13-20-16)22-17-9-11-23(14-17)10-8-15-4-2-1-3-5-15/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,21,22)(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 344.46 g/mol, XLogP of 3.03, 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-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67128922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).