2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid

C35H32F3N3O5 — CID 146553946

IUPAC2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(C)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)C(=O)c1c(C)c(C)nc2cccnc12
InChIInChI=1S/C35H32F3N3O5/c1-20-21(2)40-27-10-7-15-39-31(27)30(20)32(42)41(19-26-13-14-29(46-26)35(36,37)38)18-24-12-11-23(17-28(24)45-5)22-8-6-9-25(16-22)34(3,4)33(43)44/h6-17H,18-19H2,1-5H3,(H,43,44)
InChIKeyMLCDDRBTLGTPTE-UHFFFAOYSA-N
MW631.65 g/mol
LogP7.74
Rot. Bonds9

About 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553946) has the molecular formula C35H32F3N3O5 and a molecular weight of 631.65 g/mol. Its IUPAC name is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid
PubChem CID146553946
Molecular FormulaC35H32F3N3O5
Molecular Weight631.65 g/mol
Exact Mass631.23
IUPAC Name2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(C)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)C(=O)c1c(C)c(C)nc2cccnc12
InChIInChI=1S/C35H32F3N3O5/c1-20-21(2)40-27-10-7-15-39-31(27)30(20)32(42)41(19-26-13-14-29(46-26)35(36,37)38)18-24-12-11-23(17-28(24)45-5)22-8-6-9-25(16-22)34(3,4)33(43)44/h6-17H,18-19H2,1-5H3,(H,43,44)
InChIKeyMLCDDRBTLGTPTE-UHFFFAOYSA-N
XLogP7.74
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid (CID 146553946) is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2cccc(C(C)(C)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)C(=O)c1c(C)c(C)nc2cccnc12.
What is the InChIKey of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is MLCDDRBTLGTPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c1-20-21(2)40-27-10-7-15-39-31(27)30(20)32(42)41(19-26-13-14-29(46-26)35(36,37)38)18-24-12-11-23(17-28(24)45-5)22-8-6-9-25(16-22)34(3,4)33(43)44/h6-17H,18-19H2,1-5H3,(H,43,44).
What are the key properties of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 631.65 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).