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

C19H18F3N5O — CID 118471702

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(C)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H18F3N5O/c1-11-5-13(3-4-15(11)20)17(28)26-8-14(7-19(21,22)9-26)16-6-12(2)25-18-23-10-24-27(16)18/h3-6,10,14H,7-9H2,1-2H3
InChIKeyUJCWRUFKEDTFGE-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.15
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-methylphenyl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 118471702) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 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-methylphenyl)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-methylphenyl)methanone
PubChem CID118471702
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(C)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H18F3N5O/c1-11-5-13(3-4-15(11)20)17(28)26-8-14(7-19(21,22)9-26)16-6-12(2)25-18-23-10-24-27(16)18/h3-6,10,14H,7-9H2,1-2H3
InChIKeyUJCWRUFKEDTFGE-UHFFFAOYSA-N
XLogP3.15
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
B-Raf IN 1
CID 24884503
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
CID 122419381
CID 122419381
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964
2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-propylacetamide
CID 134149469

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-methylphenyl)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-methylphenyl)methanone (CID 118471702) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)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-methylphenyl)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-methylphenyl)methanone is Cc1cc(C2CN(C(=O)c3ccc(F)c(C)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-methylphenyl)methanone?
The InChIKey is UJCWRUFKEDTFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-11-5-13(3-4-15(11)20)17(28)26-8-14(7-19(21,22)9-26)16-6-12(2)25-18-23-10-24-27(16)18/h3-6,10,14H,7-9H2,1-2H3.
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-methylphenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 389.38 g/mol, XLogP of 3.15, 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-methylphenyl)methanone is sourced from PubChem (CID 118471702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).