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

C26H19F3N6O2 — CID 66721152

IUPACN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)21-11-18(2-1-15(21)13-30)35-25(36)17-9-16-10-19(3-4-22(16)34-14-17)37-20-5-6-31-23(12-20)24-32-7-8-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36)
InChIKeyXDISKVITYXMDML-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.54
Rot. Bonds6

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

N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (PubChem CID 66721152) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
PubChem CID66721152
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)21-11-18(2-1-15(21)13-30)35-25(36)17-9-16-10-19(3-4-22(16)34-14-17)37-20-5-6-31-23(12-20)24-32-7-8-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36)
InChIKeyXDISKVITYXMDML-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-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (CID 66721152) is N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is NCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc[nH]5)c4)cc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The InChIKey is XDISKVITYXMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c27-26(28,29)21-11-18(2-1-15(21)13-30)35-25(36)17-9-16-10-19(3-4-22(16)34-14-17)37-20-5-6-31-23(12-20)24-32-7-8-33-24/h1-12,14H,13,30H2,(H,32,33)(H,35,36).
What are the key properties of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
N-[4-(aminomethyl)-3-(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-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is sourced from PubChem (CID 66721152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).