2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole

C23H24F3N7 — CID 159007159

IUPAC2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C23H24F3N7/c1-13-8-20(28-12-27-13)31-10-14-2-3-15(11-31)16(14)9-19-29-23-32(6-7-33(23)30-19)18-5-4-17(24)21(25)22(18)26/h4-5,8,12,14-16H,2-3,6-7,9-11H2,1H3/t14-,15+,16?
InChIKeyJSBIUZUUQRJXHY-XYPWUTKMSA-N
MW455.49 g/mol
LogP3.65
Rot. Bonds4

About 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole

2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole (PubChem CID 159007159) has the molecular formula C23H24F3N7 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
PubChem CID159007159
Molecular FormulaC23H24F3N7
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C23H24F3N7/c1-13-8-20(28-12-27-13)31-10-14-2-3-15(11-31)16(14)9-19-29-23-32(6-7-33(23)30-19)18-5-4-17(24)21(25)22(18)26/h4-5,8,12,14-16H,2-3,6-7,9-11H2,1H3/t14-,15+,16?
InChIKeyJSBIUZUUQRJXHY-XYPWUTKMSA-N
XLogP3.65
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole (CID 159007159) is 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1.
What is the InChIKey of 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole?
The InChIKey is JSBIUZUUQRJXHY-XYPWUTKMSA-N. The full InChI is InChI=1S/C23H24F3N7/c1-13-8-20(28-12-27-13)31-10-14-2-3-15(11-31)16(14)9-19-29-23-32(6-7-33(23)30-19)18-5-4-17(24)21(25)22(18)26/h4-5,8,12,14-16H,2-3,6-7,9-11H2,1H3/t14-,15+,16?.
What are the key properties of 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole?
2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole has a molecular weight of 455.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 159007159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).