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

C19H21IN4O3 — CID 69338656

IUPAC3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESCOc1cccc(CN2CC[C@@H](Nc3cnc(C=CC(=O)O)cn3)C2I)c1
InChIInChI=1S/C19H21IN4O3/c1-27-15-4-2-3-13(9-15)12-24-8-7-16(19(24)20)23-17-11-21-14(10-22-17)5-6-18(25)26/h2-6,9-11,16,19H,7-8,12H2,1H3,(H,22,23)(H,25,26)/t16-,19?/m1/s1
InChIKeyAKAWQKZAUCUSBI-VTBWFHPJSA-N
MW480.31 g/mol
LogP3.03
Rot. Bonds7

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

3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 69338656) has the molecular formula C19H21IN4O3 and a molecular weight of 480.31 g/mol. Its IUPAC name is 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID69338656
Molecular FormulaC19H21IN4O3
Molecular Weight480.31 g/mol
Exact Mass480.07
IUPAC Name3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESCOc1cccc(CN2CC[C@@H](Nc3cnc(C=CC(=O)O)cn3)C2I)c1
InChIInChI=1S/C19H21IN4O3/c1-27-15-4-2-3-13(9-15)12-24-8-7-16(19(24)20)23-17-11-21-14(10-22-17)5-6-18(25)26/h2-6,9-11,16,19H,7-8,12H2,1H3,(H,22,23)(H,25,26)/t16-,19?/m1/s1
InChIKeyAKAWQKZAUCUSBI-VTBWFHPJSA-N
XLogP3.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788535
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959119
N-ethyl-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpiperidin-4-amine
CID 79396800
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 69338656) is 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is COc1cccc(CN2CC[C@@H](Nc3cnc(C=CC(=O)O)cn3)C2I)c1.
What is the InChIKey of 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is AKAWQKZAUCUSBI-VTBWFHPJSA-N. The full InChI is InChI=1S/C19H21IN4O3/c1-27-15-4-2-3-13(9-15)12-24-8-7-16(19(24)20)23-17-11-21-14(10-22-17)5-6-18(25)26/h2-6,9-11,16,19H,7-8,12H2,1H3,(H,22,23)(H,25,26)/t16-,19?/m1/s1.
What are the key properties of 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 480.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-2-iodo-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69338656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).