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

C27H21F3N6O3 — CID 69436506

IUPACN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc(CO)[nH]5)c4)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O3/c28-27(29,30)22-9-18(2-1-15(22)11-31)36-26(38)17-7-16-8-20(3-4-23(16)33-12-17)39-21-5-6-32-24(10-21)25-34-13-19(14-37)35-25/h1-10,12-13,37H,11,14,31H2,(H,34,35)(H,36,38)
InChIKeyZFZNYXBIFYBBDY-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.03
Rot. Bonds7

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

N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide (PubChem CID 69436506) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide
PubChem CID69436506
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC NameN-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc(CO)[nH]5)c4)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O3/c28-27(29,30)22-9-18(2-1-15(22)11-31)36-26(38)17-7-16-8-20(3-4-23(16)33-12-17)39-21-5-6-32-24(10-21)25-34-13-19(14-37)35-25/h1-10,12-13,37H,11,14,31H2,(H,34,35)(H,36,38)
InChIKeyZFZNYXBIFYBBDY-UHFFFAOYSA-N
XLogP5.03
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide (CID 69436506) is N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide is NCc1ccc(NC(=O)c2cnc3ccc(Oc4ccnc(-c5ncc(CO)[nH]5)c4)cc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide?
The InChIKey is ZFZNYXBIFYBBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c28-27(29,30)22-9-18(2-1-15(22)11-31)36-26(38)17-7-16-8-20(3-4-23(16)33-12-17)39-21-5-6-32-24(10-21)25-34-13-19(14-37)35-25/h1-10,12-13,37H,11,14,31H2,(H,34,35)(H,36,38).
What are the key properties of N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide?
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]quinoline-3-carboxamide is sourced from PubChem (CID 69436506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).