2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol

C25H25F3N6O3 — CID 77152882

About 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol

2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol (PubChem CID 77152882) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol
• PubChem CID: 77152882
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol
• SMILES: COc1nc(-c2nnc3n2CC(C(C)(C)O)CC3Oc2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H25F3N6O3/c1-13-10-33(12-29-13)19-6-5-18(30-24(19)36-4)22-31-32-23-20(7-14(11-34(22)23)25(2,3)35)37-15-8-16(26)21(28)17(27)9-15/h5-6,8-10,12,14,20,35H,7,11H2,1-4H3
• InChIKey: JIOITFLLRZRXAW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 100.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol?

The IUPAC name of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol (CID 77152882) is 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol.

What is the SMILES notation for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol?

The canonical SMILES for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol is COc1nc(-c2nnc3n2CC(C(C)(C)O)CC3Oc2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol?

The InChIKey is JIOITFLLRZRXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-13-10-33(12-29-13)19-6-5-18(30-24(19)36-4)22-31-32-23-20(7-14(11-34(22)23)25(2,3)35)37-15-8-16(26)21(28)17(27)9-15/h5-6,8-10,12,14,20,35H,7,11H2,1-4H3.

What are the key properties of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol?

2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol has a molecular weight of 514.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-2-ol is sourced from PubChem (CID 77152882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).