1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone

C19H20F3N5O — CID 134299184

IUPAC1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@@H]3C1[C@@]23n1cc(-c2cnc(N)c(C(F)(F)F)c2)nc1C(C)C
InChIInChI=1S/C19H20F3N5O/c1-8(2)17-25-13(10-4-11(19(20,21)22)16(23)24-5-10)7-27(17)18-12-6-26(9(3)28)15(18)14(12)18/h4-5,7-8,12,14-15H,6H2,1-3H3,(H2,23,24)/t12-,14-,15?,18-/m1/s1
InChIKeyWDFUYKLRIJPGEK-WSIGBLOUSA-N
MW391.40 g/mol
LogP2.86
Rot. Bonds3

About 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone

1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone (PubChem CID 134299184) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone
PubChem CID134299184
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@@H]3C1[C@@]23n1cc(-c2cnc(N)c(C(F)(F)F)c2)nc1C(C)C
InChIInChI=1S/C19H20F3N5O/c1-8(2)17-25-13(10-4-11(19(20,21)22)16(23)24-5-10)7-27(17)18-12-6-26(9(3)28)15(18)14(12)18/h4-5,7-8,12,14-15H,6H2,1-3H3,(H2,23,24)/t12-,14-,15?,18-/m1/s1
InChIKeyWDFUYKLRIJPGEK-WSIGBLOUSA-N
XLogP2.86
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(1R,5S,6R)-3-(oxan-4-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299032
5-[1-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299117
1-[6-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 134280854
5-[1-[(5R,6R)-3-(1,4-oxazepan-4-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299205
5-[1-(3-fluorocyclobutyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134280986
5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134315956
5-[1-[5-(1-bicyclo[1.1.1]pentanyl)pentyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 135349817
1-[6-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyclopropylimidazol-1-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 140846861
5-[1-(4-morpholin-4-ylcyclohexyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299194
5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 134315945
5-(1,2-dicyclopropylimidazol-4-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 134280965
(1S)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-but-3-enylimidazol-2-yl]ethanol
CID 138499373

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone (CID 134299184) is 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone is CC(=O)N1C[C@@H]2[C@@H]3C1[C@@]23n1cc(-c2cnc(N)c(C(F)(F)F)c2)nc1C(C)C.
What is the InChIKey of 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone?
The InChIKey is WDFUYKLRIJPGEK-WSIGBLOUSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-8(2)17-25-13(10-4-11(19(20,21)22)16(23)24-5-10)7-27(17)18-12-6-26(9(3)28)15(18)14(12)18/h4-5,7-8,12,14-15H,6H2,1-3H3,(H2,23,24)/t12-,14-,15?,18-/m1/s1.
What are the key properties of 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone?
1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone has a molecular weight of 391.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]ethanone is sourced from PubChem (CID 134299184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).