1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C31H29F3N8O — CID 171530477

About 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 171530477) has the molecular formula C31H29F3N8O and a molecular weight of 586.62 g/mol. Its IUPAC name is 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 171530477
• Molecular Formula: C31H29F3N8O
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.24
• IUPAC Name: 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: COc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cn1)CC2
• InChI: InChI=1S/C31H29F3N8O/c1-40-17-24(31(32,33)34)38-29(40)21-10-11-25(35-14-21)41-13-12-23-22(16-41)28(39-42(23)15-19-6-4-3-5-7-19)26-27(20-8-9-20)36-18-37-30(26)43-2/h3-7,10-11,14,17-18,20H,8-9,12-13,15-16H2,1-2H3
• InChIKey: ZMXRGIFFBUGHNE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 86.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The IUPAC name of 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 171530477) is 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is COc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cn1)CC2.

What is the InChIKey of 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The InChIKey is ZMXRGIFFBUGHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O/c1-40-17-24(31(32,33)34)38-29(40)21-10-11-25(35-14-21)41-13-12-23-22(16-41)28(39-42(23)15-19-6-4-3-5-7-19)26-27(20-8-9-20)36-18-37-30(26)43-2/h3-7,10-11,14,17-18,20H,8-9,12-13,15-16H2,1-2H3.

What are the key properties of 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 586.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171530477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).