1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one

C29H27BrF3N3O2 — CID 146971605

About 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one

1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one (PubChem CID 146971605) has the molecular formula C29H27BrF3N3O2 and a molecular weight of 586.45 g/mol. Its IUPAC name is 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one
• PubChem CID: 146971605
• Molecular Formula: C29H27BrF3N3O2
• Molecular Weight: 586.45 g/mol
• Exact Mass: 585.12
• IUPAC Name: 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one
• SMILES: Cc1nn2ccc(Br)cc2c1C(=O)CCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C29H27BrF3N3O2/c1-19-28(26-18-23(30)14-17-36(26)34-19)27(37)11-4-20-2-7-24(8-3-20)35-15-12-22(13-16-35)21-5-9-25(10-6-21)38-29(31,32)33/h2-3,5-10,14,17-18,22H,4,11-13,15-16H2,1H3
• InChIKey: AMNMGDKUDDZGTQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one?

The IUPAC name of 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one (CID 146971605) is 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one?

The canonical SMILES for 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one is Cc1nn2ccc(Br)cc2c1C(=O)CCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one?

The InChIKey is AMNMGDKUDDZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrF3N3O2/c1-19-28(26-18-23(30)14-17-36(26)34-19)27(37)11-4-20-2-7-24(8-3-20)35-15-12-22(13-16-35)21-5-9-25(10-6-21)38-29(31,32)33/h2-3,5-10,14,17-18,22H,4,11-13,15-16H2,1H3.

What are the key properties of 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one?

1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one has a molecular weight of 586.45 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 146971605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).