7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H18BrF2N5 — CID 118471436

IUPAC7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3c(F)cc(Br)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C18H18BrF2N5/c1-11-5-17(26-18(24-11)22-10-23-26)12-3-2-4-25(8-12)9-14-15(20)6-13(19)7-16(14)21/h5-7,10,12H,2-4,8-9H2,1H3
InChIKeyJUPZURTWORKDIY-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.85
Rot. Bonds3

About 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471436) has the molecular formula C18H18BrF2N5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118471436
Molecular FormulaC18H18BrF2N5
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3c(F)cc(Br)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C18H18BrF2N5/c1-11-5-17(26-18(24-11)22-10-23-26)12-3-2-4-25(8-12)9-14-15(20)6-13(19)7-16(14)21/h5-7,10,12H,2-4,8-9H2,1H3
InChIKeyJUPZURTWORKDIY-UHFFFAOYSA-N
XLogP3.85
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471436) is 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3c(F)cc(Br)cc3F)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JUPZURTWORKDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5/c1-11-5-17(26-18(24-11)22-10-23-26)12-3-2-4-25(8-12)9-14-15(20)6-13(19)7-16(14)21/h5-7,10,12H,2-4,8-9H2,1H3.
What are the key properties of 7-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[(4-bromo-2,6-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-[1-[(4-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).