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

C29H29F3N6O3 — CID 164915162

IUPAC5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H29F3N6O3/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-11-40-12-10-37-28-24-6-9-36-18-25(24)23-4-3-21(27(34)39)16-26(23)38-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,39)(H,37,38)
InChIKeyPRJZUMDFBBOMPR-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.85
Rot. Bonds14

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

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915162) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915162
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESN#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H29F3N6O3/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-11-40-12-10-37-28-24-6-9-36-18-25(24)23-4-3-21(27(34)39)16-26(23)38-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,39)(H,37,38)
InChIKeyPRJZUMDFBBOMPR-UHFFFAOYSA-N
XLogP4.85
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915162) is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is PRJZUMDFBBOMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-11-40-12-10-37-28-24-6-9-36-18-25(24)23-4-3-21(27(34)39)16-26(23)38-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,39)(H,37,38).
What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 4.85, 14 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-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).