7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C₁₈H₁₈BrF₂N₅ — CID 126615635

About 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 126615635) has the molecular formula C₁₈H₁₈BrF₂N₅ and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 126615635
• Molecular Formula: C₁₈H₁₈BrF₂N₅
• Molecular Weight: 422.28 g/mol
• Exact Mass: 421.07
• IUPAC Name: 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1cc([C@@H]2CCCN(Cc3cc(F)c(Br)c(F)c3)C2)n2ncnc2n1
• InChI: InChI=1S/C18H18BrF2N5/c1-11-5-16(26-18(24-11)22-10-23-26)13-3-2-4-25(9-13)8-12-6-14(20)17(19)15(21)7-12/h5-7,10,13H,2-4,8-9H2,1H3/t13-/m1/s1
• InChIKey: GUNBVGWREVTQMM-CYBMUJFWSA-N
• XLogP: 3.85
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.28
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 126615635) is 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc([C@@H]2CCCN(Cc3cc(F)c(Br)c(F)c3)C2)n2ncnc2n1.

What is the InChIKey of 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is GUNBVGWREVTQMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18BrF2N5/c1-11-5-16(26-18(24-11)22-10-23-26)13-3-2-4-25(9-13)8-12-6-14(20)17(19)15(21)7-12/h5-7,10,13H,2-4,8-9H2,1H3/t13-/m1/s1.

What are the key properties of 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 422.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-1-[(4-bromo-3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 126615635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126615635 — identifiers, structure, computed properties (public domain)

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