5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C30H31F3N6O3 — CID 164915261

IUPAC5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OCC(F)(F)F)c1
InChIInChI=1S/C30H31F3N6O3/c31-30(32,33)19-42-23-14-20(5-7-34)13-21(15-23)17-36-8-1-2-11-41-12-10-38-29-25-6-9-37-18-26(25)24-4-3-22(28(35)40)16-27(24)39-29/h3-4,6,9,13-16,18,36H,1-2,5,8,10-12,17,19H2,(H2,35,40)(H,38,39)
InChIKeyLAAYMDCRAVMIJU-UHFFFAOYSA-N
MW580.61 g/mol
LogP4.89
Rot. Bonds15

About 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915261) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915261
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OCC(F)(F)F)c1
InChIInChI=1S/C30H31F3N6O3/c31-30(32,33)19-42-23-14-20(5-7-34)13-21(15-23)17-36-8-1-2-11-41-12-10-38-29-25-6-9-37-18-26(25)24-4-3-22(28(35)40)16-27(24)39-29/h3-4,6,9,13-16,18,36H,1-2,5,8,10-12,17,19H2,(H2,35,40)(H,38,39)
InChIKeyLAAYMDCRAVMIJU-UHFFFAOYSA-N
XLogP4.89
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Kinase inhibitor, 5
CID 71463554
US11866436, Example 168
CID 164915043
US11866436, Example 3
CID 164915267
US11866436, Example 7
CID 164914982
US11866436, Example 175
CID 164915296
US11866436, Example 159
CID 169018110
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
3-methoxy-N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]benzamide
CID 4219491
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide
CID 3224090
5-(4-Phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942532
US8653087, III-148
CID 68035844
US8653087, III-151
CID 68035848

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915261) is 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OCC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is LAAYMDCRAVMIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c31-30(32,33)19-42-23-14-20(5-7-34)13-21(15-23)17-36-8-1-2-11-41-12-10-38-29-25-6-9-37-18-26(25)24-4-3-22(28(35)40)16-27(24)39-29/h3-4,6,9,13-16,18,36H,1-2,5,8,10-12,17,19H2,(H2,35,40)(H,38,39).
What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 4.89, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(cyanomethyl)-5-(2,2,2-trifluoroethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).