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

C33H27ClF3N3O4 — CID 137433321

IUPAC2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1cnc2cccnc2c1C(=O)N(Cc1ccc(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1Cl
InChIInChI=1S/C33H27ClF3N3O4/c1-19-16-39-26-8-5-13-38-29(26)28(19)30(41)40(18-24-11-12-27(44-24)33(35,36)37)17-22-10-9-21(15-25(22)34)20-6-4-7-23(14-20)32(2,3)31(42)43/h4-16H,17-18H2,1-3H3,(H,42,43)
InChIKeyTXDPQYAOWUHCLP-UHFFFAOYSA-N
MW622.04 g/mol
LogP8.08
Rot. Bonds8

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

2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433321) has the molecular formula C33H27ClF3N3O4 and a molecular weight of 622.04 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID137433321
Molecular FormulaC33H27ClF3N3O4
Molecular Weight622.04 g/mol
Exact Mass621.16
IUPAC Name2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1cnc2cccnc2c1C(=O)N(Cc1ccc(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1Cl
InChIInChI=1S/C33H27ClF3N3O4/c1-19-16-39-26-8-5-13-38-29(26)28(19)30(41)40(18-24-11-12-27(44-24)33(35,36)37)17-22-10-9-21(15-25(22)34)20-6-4-7-23(14-20)32(2,3)31(42)43/h4-16H,17-18H2,1-3H3,(H,42,43)
InChIKeyTXDPQYAOWUHCLP-UHFFFAOYSA-N
XLogP8.08
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433321) is 2-[3-[3-chloro-4-[[(3-methyl-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-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1cnc2cccnc2c1C(=O)N(Cc1ccc(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1Cl.
What is the InChIKey of 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is TXDPQYAOWUHCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N3O4/c1-19-16-39-26-8-5-13-38-29(26)28(19)30(41)40(18-24-11-12-27(44-24)33(35,36)37)17-22-10-9-21(15-25(22)34)20-6-4-7-23(14-20)32(2,3)31(42)43/h4-16H,17-18H2,1-3H3,(H,42,43).
What are the key properties of 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 622.04 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-4-[[(3-methyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).