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

C20H22F2N4O2 — CID 67128835

IUPAC(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnc(N[C@@H]2CCN(CCc3ccc(F)c(F)c3)C2)cn1)C(=O)O
InChIInChI=1S/C20H22F2N4O2/c1-13(20(27)28)8-16-10-24-19(11-23-16)25-15-5-7-26(12-15)6-4-14-2-3-17(21)18(22)9-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,24,25)(H,27,28)/b13-8+/t15-/m1/s1
InChIKeyUKQZHSKFBDNZQH-XETPBLJFSA-N
MW388.42 g/mol
LogP2.97
Rot. Bonds7

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

(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67128835) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67128835
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnc(N[C@@H]2CCN(CCc3ccc(F)c(F)c3)C2)cn1)C(=O)O
InChIInChI=1S/C20H22F2N4O2/c1-13(20(27)28)8-16-10-24-19(11-23-16)25-15-5-7-26(12-15)6-4-14-2-3-17(21)18(22)9-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,24,25)(H,27,28)/b13-8+/t15-/m1/s1
InChIKeyUKQZHSKFBDNZQH-XETPBLJFSA-N
XLogP2.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.97
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

3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128918
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
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
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-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67129322
(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
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 135900392
3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69154476

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (CID 67128835) is (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1cnc(N[C@@H]2CCN(CCc3ccc(F)c(F)c3)C2)cn1)C(=O)O.
What is the InChIKey of (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is UKQZHSKFBDNZQH-XETPBLJFSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-13(20(27)28)8-16-10-24-19(11-23-16)25-15-5-7-26(12-15)6-4-14-2-3-17(21)18(22)9-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,24,25)(H,27,28)/b13-8+/t15-/m1/s1.
What are the key properties of (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 388.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).