methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate

C24H26FN3O4 — CID 144982517

IUPACmethyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
SMILESCNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F
InChIInChI=1S/C24H26FN3O4/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15/h6-12H,26H2,1-5H3,(H2,27,28,30)
InChIKeyGTNWXDRNHRXIMF-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate

methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate (PubChem CID 144982517) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
PubChem CID144982517
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Namemethyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
SMILESCNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F
InChIInChI=1S/C24H26FN3O4/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15/h6-12H,26H2,1-5H3,(H2,27,28,30)
InChIKeyGTNWXDRNHRXIMF-UHFFFAOYSA-N
XLogP4.44
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
US10851050, Example I-21
CID 138584021
Dasabuvir metabolite M5
CID 25234279
2-[4-Methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607004
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate
CID 118609260
2-[4-Methoxy-3-[2-[1-(phenylcarbamoylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118619886
3-[4-[[[4-[2-(Difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583970
Methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
CID 144982457
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-(6-methylnaphthalen-2-yl)phenyl]-2-methylpropanoate
CID 144982602
4-[4-[[[4-[2-(Difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 155012477
Methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate
CID 155012478
Methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
CID 144982389

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate (CID 144982517) is methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate is CNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F.
What is the InChIKey of methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The InChIKey is GTNWXDRNHRXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15/h6-12H,26H2,1-5H3,(H2,27,28,30).
What are the key properties of methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate has a molecular weight of 439.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate is sourced from PubChem (CID 144982517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).