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

C26H21F3N6O2 — CID 66721302

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(C5=NCCN5)c4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N6O2/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/h1-4,7-12,14H,5-6,13,30H2,(H,32,33)(H,35,36)
InChIKeyCUORPGVRDWQPGK-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.50
Rot. Bonds6

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

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (PubChem CID 66721302) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
PubChem CID66721302
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide
SMILESNCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(C5=NCCN5)c4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N6O2/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/h1-4,7-12,14H,5-6,13,30H2,(H,32,33)(H,35,36)
InChIKeyCUORPGVRDWQPGK-UHFFFAOYSA-N
XLogP4.50
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 58674611
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 68682781
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]propanamide
CID 58674427
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide
CID 69438082
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]quinoline-3-carboxamide;methane
CID 161266836
6-[(2-acetamido-4-pyridinyl)oxy]-N-(3-tert-butylphenyl)quinoline-3-carboxamide
CID 23585029
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
methyl N-[4-[[(7S)-7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
CID 123961872
7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 143482529
N-(3-tert-butylphenyl)-7-[(2-cyano-4-pyridinyl)oxy]naphthalene-2-carboxamide;N-(3-tert-butylphenyl)-7-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)-4-pyridinyl]oxy]naphthalene-2-carboxamide
CID 161171805
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 120605603

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide (CID 66721302) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is NCc1cc(NC(=O)c2cnc3ccc(Oc4ccnc(C5=NCCN5)c4)cc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
The InChIKey is CUORPGVRDWQPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/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/h1-4,7-12,14H,5-6,13,30H2,(H,32,33)(H,35,36).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide has a molecular weight of 506.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]quinoline-3-carboxamide is sourced from PubChem (CID 66721302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).