N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide

C26H27FN4O2 — CID 11604747

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
SMILESCNC1CN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c1-29-21-14-31(15-21)24(17-8-10-20(27)11-9-17)26(32)30(2)16-23-22-7-5-4-6-18(22)12-19(13-28)25(23)33-3/h4-12,21,24,29H,14-16H2,1-3H3
InChIKeyLXKMRJLZOLHRQH-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.46
Rot. Bonds7

About N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide (PubChem CID 11604747) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
PubChem CID11604747
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
SMILESCNC1CN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c1-29-21-14-31(15-21)24(17-8-10-20(27)11-9-17)26(32)30(2)16-23-22-7-5-4-6-18(22)12-19(13-28)25(23)33-3/h4-12,21,24,29H,14-16H2,1-3H3
InChIKeyLXKMRJLZOLHRQH-UHFFFAOYSA-N
XLogP3.46
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
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
3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
CID 59710058

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide (CID 11604747) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide is CNC1CN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)C1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide?
The InChIKey is LXKMRJLZOLHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-21-14-31(15-21)24(17-8-10-20(27)11-9-17)26(32)30(2)16-23-22-7-5-4-6-18(22)12-19(13-28)25(23)33-3/h4-12,21,24,29H,14-16H2,1-3H3.
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide is sourced from PubChem (CID 11604747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).