[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone

C18H15F3IN5O — CID 118471029

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3
InChIKeyBCKWAMYDZGLZLN-UHFFFAOYSA-N
MW501.25 g/mol
LogP3.44
Rot. Bonds2

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone (PubChem CID 118471029) has the molecular formula C18H15F3IN5O and a molecular weight of 501.25 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone
PubChem CID118471029
Molecular FormulaC18H15F3IN5O
Molecular Weight501.25 g/mol
Exact Mass501.03
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3
InChIKeyBCKWAMYDZGLZLN-UHFFFAOYSA-N
XLogP3.44
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
CID 118479645
CID 118479645
(6S)-1-(5-Fluoropyrimidin-2-yl)-5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbonyl}-6-methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 86271494
[3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118470985
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 707946
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1110947
5-(4-Methylphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1113948
N-[3-[3-(4-fluorobenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-methylacetamide
CID 44452706
2-(4-Fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 45535922

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone (CID 118471029) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone is Cc1cc(C2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone?
The InChIKey is BCKWAMYDZGLZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone has a molecular weight of 501.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone is sourced from PubChem (CID 118471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).