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

C34H30F3N3O4 — CID 137433319

IUPAC2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1cc(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c2ncccc2n1
InChIInChI=1S/C34H30F3N3O4/c1-4-25-18-27(30-28(39-25)9-6-16-38-30)31(41)40(20-26-14-15-29(44-26)34(35,36)37)19-21-10-12-22(13-11-21)23-7-5-8-24(17-23)33(2,3)32(42)43/h5-18H,4,19-20H2,1-3H3,(H,42,43)
InChIKeyBSUGWTSXPWBPJS-UHFFFAOYSA-N
MW601.63 g/mol
LogP7.68
Rot. Bonds9

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

2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433319) has the molecular formula C34H30F3N3O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID137433319
Molecular FormulaC34H30F3N3O4
Molecular Weight601.63 g/mol
Exact Mass601.22
IUPAC Name2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1cc(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c2ncccc2n1
InChIInChI=1S/C34H30F3N3O4/c1-4-25-18-27(30-28(39-25)9-6-16-38-30)31(41)40(20-26-14-15-29(44-26)34(35,36)37)19-21-10-12-22(13-11-21)23-7-5-8-24(17-23)33(2,3)32(42)43/h5-18H,4,19-20H2,1-3H3,(H,42,43)
InChIKeyBSUGWTSXPWBPJS-UHFFFAOYSA-N
XLogP7.68
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433319) is 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCc1cc(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c2ncccc2n1.
What is the InChIKey of 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is BSUGWTSXPWBPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O4/c1-4-25-18-27(30-28(39-25)9-6-16-38-30)31(41)40(20-26-14-15-29(44-26)34(35,36)37)19-21-10-12-22(13-11-21)23-7-5-8-24(17-23)33(2,3)32(42)43/h5-18H,4,19-20H2,1-3H3,(H,42,43).
What are the key properties of 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 601.63 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).