2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

C27H27FN4O3 — CID 11705560

IUPAC2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC(NC(C)=O)C1
InChIInChI=1S/C27H27FN4O3/c1-17(33)30-22-14-32(15-22)25(18-8-10-21(28)11-9-18)27(34)31(2)16-24-23-7-5-4-6-19(23)12-20(13-29)26(24)35-3/h4-12,22,25H,14-16H2,1-3H3,(H,30,33)
InChIKeyHJGSVCWZTYWUFA-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.38
Rot. Bonds7

About 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 11705560) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID11705560
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC(NC(C)=O)C1
InChIInChI=1S/C27H27FN4O3/c1-17(33)30-22-14-32(15-22)25(18-8-10-21(28)11-9-18)27(34)31(2)16-24-23-7-5-4-6-19(23)12-20(13-29)26(24)35-3/h4-12,22,25H,14-16H2,1-3H3,(H,30,33)
InChIKeyHJGSVCWZTYWUFA-UHFFFAOYSA-N
XLogP3.38
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide;N-methylmethanamine
CID 143123835
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
CID 11620314
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
CID 69447663
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-3-(2-hydroxyethylamino)propanamide
CID 91046038
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 91280194
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
(2S)-2-[(3R)-3-acetamidopiperidin-1-yl]-2-(4-fluorophenyl)acetamide
CID 97312757

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide (CID 11705560) is 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide is COc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC(NC(C)=O)C1.
What is the InChIKey of 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is HJGSVCWZTYWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17(33)30-22-14-32(15-22)25(18-8-10-21(28)11-9-18)27(34)31(2)16-24-23-7-5-4-6-19(23)12-20(13-29)26(24)35-3/h4-12,22,25H,14-16H2,1-3H3,(H,30,33).
What are the key properties of 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 474.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 11705560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).