3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

C20H21F2IN4O2 — CID 69154476

IUPAC3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2I)cn1
InChIInChI=1S/C20H21F2IN4O2/c21-15-5-3-13(10-16(15)22)7-9-27-8-1-2-17(20(27)23)26-18-12-24-14(11-25-18)4-6-19(28)29/h3-6,10-12,17,20H,1-2,7-9H2,(H,25,26)(H,28,29)/t17-,20?/m1/s1
InChIKeyDCPHVUKVRZWUGN-DIAVIDTQSA-N
MW514.31 g/mol
LogP3.73
Rot. Bonds7

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

3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 69154476) has the molecular formula C20H21F2IN4O2 and a molecular weight of 514.31 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID69154476
Molecular FormulaC20H21F2IN4O2
Molecular Weight514.31 g/mol
Exact Mass514.07
IUPAC Name3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2I)cn1
InChIInChI=1S/C20H21F2IN4O2/c21-15-5-3-13(10-16(15)22)7-9-27-8-1-2-17(20(27)23)26-18-12-24-14(11-25-18)4-6-19(28)29/h3-6,10-12,17,20H,1-2,7-9H2,(H,25,26)(H,28,29)/t17-,20?/m1/s1
InChIKeyDCPHVUKVRZWUGN-DIAVIDTQSA-N
XLogP3.73
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
(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)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69338656
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
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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
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
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048741

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 69154476) is 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2I)cn1.
What is the InChIKey of 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is DCPHVUKVRZWUGN-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H21F2IN4O2/c21-15-5-3-13(10-16(15)22)7-9-27-8-1-2-17(20(27)23)26-18-12-24-14(11-25-18)4-6-19(28)29/h3-6,10-12,17,20H,1-2,7-9H2,(H,25,26)(H,28,29)/t17-,20?/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 514.31 g/mol, XLogP of 3.73, 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-(3,4-difluorophenyl)ethyl]-2-iodopiperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69154476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).