2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid

C22H20BrN3O4 — CID 118559634

IUPAC2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)NC1(c2ccc(OCC(=O)O)cc2)CCCC1
InChIInChI=1S/C22H20BrN3O4/c23-19-5-3-4-17(25-19)12-15(13-24)21(29)26-22(10-1-2-11-22)16-6-8-18(9-7-16)30-14-20(27)28/h3-9,12H,1-2,10-11,14H2,(H,26,29)(H,27,28)
InChIKeyVJVXYBUJMSBCBQ-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid

2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid (PubChem CID 118559634) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid
PubChem CID118559634
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)NC1(c2ccc(OCC(=O)O)cc2)CCCC1
InChIInChI=1S/C22H20BrN3O4/c23-19-5-3-4-17(25-19)12-15(13-24)21(29)26-22(10-1-2-11-22)16-6-8-18(9-7-16)30-14-20(27)28/h3-9,12H,1-2,10-11,14H2,(H,26,29)(H,27,28)
InChIKeyVJVXYBUJMSBCBQ-UHFFFAOYSA-N
XLogP3.80
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
CID 158015362
(E)-2-cyano-N-(1-phenylcyclopentyl)-3-(6-phenyl-2-pyridinyl)prop-2-enamide
CID 126726893
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid
CID 158004380
carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
CID 158602808
2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
CID 156654172
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559684
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
CID 87170037
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid (CID 118559634) is 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid is N#CC(=Cc1cccc(Br)n1)C(=O)NC1(c2ccc(OCC(=O)O)cc2)CCCC1.
What is the InChIKey of 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid?
The InChIKey is VJVXYBUJMSBCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c23-19-5-3-4-17(25-19)12-15(13-24)21(29)26-22(10-1-2-11-22)16-6-8-18(9-7-16)30-14-20(27)28/h3-9,12H,1-2,10-11,14H2,(H,26,29)(H,27,28).
What are the key properties of 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid?
2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid has a molecular weight of 470.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid is sourced from PubChem (CID 118559634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).