2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide

C22H24BrFN4O2 — CID 156724215

IUPAC2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide
SMILESCCN(CC(C)Nc1ccc(C#N)cn1)C(=O)COC1(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C22H24BrFN4O2/c1-3-28(13-15(2)27-20-7-4-16(11-25)12-26-20)21(29)14-30-22(8-9-22)18-6-5-17(24)10-19(18)23/h4-7,10,12,15H,3,8-9,13-14H2,1-2H3,(H,26,27)
InChIKeyZRXKLUVQDAVZAU-UHFFFAOYSA-N
MW475.36 g/mol
LogP4.21
Rot. Bonds9

About 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide

2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide (PubChem CID 156724215) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide
PubChem CID156724215
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide
SMILESCCN(CC(C)Nc1ccc(C#N)cn1)C(=O)COC1(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C22H24BrFN4O2/c1-3-28(13-15(2)27-20-7-4-16(11-25)12-26-20)21(29)14-30-22(8-9-22)18-6-5-17(24)10-19(18)23/h4-7,10,12,15H,3,8-9,13-14H2,1-2H3,(H,26,27)
InChIKeyZRXKLUVQDAVZAU-UHFFFAOYSA-N
XLogP4.21
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[2-[1-(3,4-Difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156251990
6-[(1S,4S)-5-[2-[1-(3,4-difluorophenyl)cyclopropyl]oxyacetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 156252054
6-[3-[2-[1-(4-Fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264017
6-[3-[2-[1-(2-Fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264018
6-[3-[2-[1-(2,4-Difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264019
6-[(6S)-3-[2-[1-(2,3-difluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264020
6-[(6S)-3-[2-[1-(2,5-difluorophenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264024
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-Fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264031
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-(3,5-Difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264036

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide?
The IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide (CID 156724215) is 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide.
What is the SMILES notation for 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide?
The canonical SMILES for 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide is CCN(CC(C)Nc1ccc(C#N)cn1)C(=O)COC1(c2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide?
The InChIKey is ZRXKLUVQDAVZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c1-3-28(13-15(2)27-20-7-4-16(11-25)12-26-20)21(29)14-30-22(8-9-22)18-6-5-17(24)10-19(18)23/h4-7,10,12,15H,3,8-9,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide?
2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide has a molecular weight of 475.36 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide is sourced from PubChem (CID 156724215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).