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

C18H19BrFN5 — CID 118471108

IUPAC7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(Br)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C18H19BrFN5/c1-12-7-17(25-18(23-12)21-11-22-25)14-3-2-6-24(10-14)9-13-4-5-15(19)8-16(13)20/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3
InChIKeyOAXZWJIDTSZAGW-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.71
Rot. Bonds3

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

7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471108) has the molecular formula C18H19BrFN5 and a molecular weight of 404.29 g/mol. Its IUPAC name is 7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118471108
Molecular FormulaC18H19BrFN5
Molecular Weight404.29 g/mol
Exact Mass403.08
IUPAC Name7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(Br)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C18H19BrFN5/c1-12-7-17(25-18(23-12)21-11-22-25)14-3-2-6-24(10-14)9-13-4-5-15(19)8-16(13)20/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3
InChIKeyOAXZWJIDTSZAGW-UHFFFAOYSA-N
XLogP3.71
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.71
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-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471108) is 7-[1-[(4-bromo-2-fluorophenyl)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-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3ccc(Br)cc3F)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OAXZWJIDTSZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5/c1-12-7-17(25-18(23-12)21-11-22-25)14-3-2-6-24(10-14)9-13-4-5-15(19)8-16(13)20/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3.
What are the key properties of 7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 404.29 g/mol, XLogP of 3.71, 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-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).