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

C19H17F4N5O — CID 118479706

IUPAC(3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(C)c(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H17F4N5O/c1-10-3-12(5-14(20)16(10)21)17(29)27-7-13(6-19(22,23)8-27)15-4-11(2)26-18-24-9-25-28(15)18/h3-5,9,13H,6-8H2,1-2H3/t13-/m0/s1
InChIKeyGUUGIMRNACHKSC-ZDUSSCGKSA-N
MW407.37 g/mol
LogP3.28
Rot. Bonds2

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

(3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118479706) has the molecular formula C19H17F4N5O and a molecular weight of 407.37 g/mol. Its IUPAC name is (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118479706
Molecular FormulaC19H17F4N5O
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name(3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(C)c(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H17F4N5O/c1-10-3-12(5-14(20)16(10)21)17(29)27-7-13(6-19(22,23)8-27)15-4-11(2)26-18-24-9-25-28(15)18/h3-5,9,13H,6-8H2,1-2H3/t13-/m0/s1
InChIKeyGUUGIMRNACHKSC-ZDUSSCGKSA-N
XLogP3.28
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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
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-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964
[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
CID 4917700
[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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118479706) is (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(C)c(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is GUUGIMRNACHKSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F4N5O/c1-10-3-12(5-14(20)16(10)21)17(29)27-7-13(6-19(22,23)8-27)15-4-11(2)26-18-24-9-25-28(15)18/h3-5,9,13H,6-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 407.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-methylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118479706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).