N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide

C26H19F3N6O2 — CID 66721199

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)18-7-15(13-30)8-19(11-18)35-25(36)17-9-16-10-20(1-2-22(16)34-14-17)37-21-3-4-31-23(12-21)24-32-5-6-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36)
InChIKeyZDEVBGCNVZSYBM-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.54
Rot. Bonds6

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (PubChem CID 66721199) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
PubChem CID66721199
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)18-7-15(13-30)8-19(11-18)35-25(36)17-9-16-10-20(1-2-22(16)34-14-17)37-21-3-4-31-23(12-21)24-32-5-6-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36)
InChIKeyZDEVBGCNVZSYBM-UHFFFAOYSA-N
XLogP5.54
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (CID 66721199) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is NCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The InChIKey is ZDEVBGCNVZSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c27-26(28,29)18-7-15(13-30)8-19(11-18)35-25(36)17-9-16-10-20(1-2-22(16)34-14-17)37-21-3-4-31-23(12-21)24-32-5-6-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is sourced from PubChem (CID 66721199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).