2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid

C20H20ClN3O5 — CID 142083403

IUPAC2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
SMILESCC/C=C(\C)C(=O)Nc1ccc(OCC(=O)O)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H20ClN3O5/c1-3-4-12(2)19(27)23-16-7-6-14(29-11-18(25)26)9-15(16)20(28)24-17-8-5-13(21)10-22-17/h4-10H,3,11H2,1-2H3,(H,23,27)(H,25,26)(H,22,24,28)/b12-4+
InChIKeySYKZSOVHBSYMLG-UUILKARUSA-N
MW417.85 g/mol
LogP3.75
Rot. Bonds8

About 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid (PubChem CID 142083403) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
PubChem CID142083403
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
SMILESCC/C=C(\C)C(=O)Nc1ccc(OCC(=O)O)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H20ClN3O5/c1-3-4-12(2)19(27)23-16-7-6-14(29-11-18(25)26)9-15(16)20(28)24-17-8-5-13(21)10-22-17/h4-10H,3,11H2,1-2H3,(H,23,27)(H,25,26)(H,22,24,28)/b12-4+
InChIKeySYKZSOVHBSYMLG-UUILKARUSA-N
XLogP3.75
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
CID 72687525
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate
CID 142083438
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate
CID 66831458
1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[(2E)-penta-2,4-dienoyl]amino]benzamide
CID 142083271
N-(5-chloro-2-pyridinyl)-2-(ethylamino)-5-methylbenzamide
CID 62508806
N-(5-chloro-2-pyridinyl)-2-(4-ethoxyphenoxy)acetamide
CID 34135089
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
CID 157411436
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
CID 147045425

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid (CID 142083403) is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid is CC/C=C(\C)C(=O)Nc1ccc(OCC(=O)O)cc1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid?
The InChIKey is SYKZSOVHBSYMLG-UUILKARUSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-3-4-12(2)19(27)23-16-7-6-14(29-11-18(25)26)9-15(16)20(28)24-17-8-5-13(21)10-22-17/h4-10H,3,11H2,1-2H3,(H,23,27)(H,25,26)(H,22,24,28)/b12-4+.
What are the key properties of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid?
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid has a molecular weight of 417.85 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 142083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).