5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H27F5N4O4 — CID 164915041

IUPAC5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H27F5N4O4/c1-16(36-26-20-6-8-35-14-21(20)19-5-4-18(27(38)39)12-24(19)37-26)15-40-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,36,37)(H,38,39)/t16-/m1/s1
InChIKeyOYICKRPKZVEBNG-MRXNPFEDSA-N
MW578.54 g/mol
LogP6.05
Rot. Bonds13

About 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915041) has the molecular formula C28H27F5N4O4 and a molecular weight of 578.54 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915041
Molecular FormulaC28H27F5N4O4
Molecular Weight578.54 g/mol
Exact Mass578.20
IUPAC Name5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H27F5N4O4/c1-16(36-26-20-6-8-35-14-21(20)19-5-4-18(27(38)39)12-24(19)37-26)15-40-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,36,37)(H,38,39)/t16-/m1/s1
InChIKeyOYICKRPKZVEBNG-MRXNPFEDSA-N
XLogP6.05
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915041) is 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is C[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is OYICKRPKZVEBNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27F5N4O4/c1-16(36-26-20-6-8-35-14-21(20)19-5-4-18(27(38)39)12-24(19)37-26)15-40-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,36,37)(H,38,39)/t16-/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 578.54 g/mol, XLogP of 6.05, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).