2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide

C22H22BrFN4O2 — CID 156724176

IUPAC2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide
SMILESCCN(/C(C)=C/NC(=O)COC1(c2ccc(F)c(Br)c2)CC1)c1ccc(C#N)cn1
InChIInChI=1S/C22H22BrFN4O2/c1-3-28(20-7-4-16(11-25)13-26-20)15(2)12-27-21(29)14-30-22(8-9-22)17-5-6-19(24)18(23)10-17/h4-7,10,12-13H,3,8-9,14H2,1-2H3,(H,27,29)/b15-12+
InChIKeyMQMVBVRQTVFKIV-NTCAYCPXSA-N
MW473.35 g/mol
LogP4.36
Rot. Bonds8

About 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide

2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide (PubChem CID 156724176) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide
PubChem CID156724176
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide
SMILESCCN(/C(C)=C/NC(=O)COC1(c2ccc(F)c(Br)c2)CC1)c1ccc(C#N)cn1
InChIInChI=1S/C22H22BrFN4O2/c1-3-28(20-7-4-16(11-25)13-26-20)15(2)12-27-21(29)14-30-22(8-9-22)17-5-6-19(24)18(23)10-17/h4-7,10,12-13H,3,8-9,14H2,1-2H3,(H,27,29)/b15-12+
InChIKeyMQMVBVRQTVFKIV-NTCAYCPXSA-N
XLogP4.36
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[2-[1-(3-Bromo-4-fluorophenyl)propoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264025
6-[(6S)-3-[2-[1-(3-bromo-5-fluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264026
6-[3-[2-[1-(3-Bromo-4-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264032
6-[3-[2-[1-(3-Bromo-5-fluorophenyl)propoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264040
6-[(6S)-3-[2-[1-(2-bromo-5-fluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264080
6-[(6S)-3-[2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264083
6-[3-[2-[1-(3-Bromo-5-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264084
6-[4-[2-[1-(3,4-Difluorophenyl)cyclopropyl]oxyacetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156264493
6-[(6S)-3-[2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264819
6-[3-[2-[1-(3-Bromo-2-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264947
6-[3-[2-[1-(2-Bromo-4-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264948
6-[(6S)-3-[2-[1-(3-bromo-2-fluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264984

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide?
The IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide (CID 156724176) is 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide.
What is the SMILES notation for 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide?
The canonical SMILES for 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide is CCN(/C(C)=C/NC(=O)COC1(c2ccc(F)c(Br)c2)CC1)c1ccc(C#N)cn1.
What is the InChIKey of 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide?
The InChIKey is MQMVBVRQTVFKIV-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c1-3-28(20-7-4-16(11-25)13-26-20)15(2)12-27-21(29)14-30-22(8-9-22)17-5-6-19(24)18(23)10-17/h4-7,10,12-13H,3,8-9,14H2,1-2H3,(H,27,29)/b15-12+.
What are the key properties of 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide?
2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide has a molecular weight of 473.35 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide is sourced from PubChem (CID 156724176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).