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

C20H21F2N5O2 — CID 118471355

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1C
InChIInChI=1S/C20H21F2N5O2/c1-12-6-14(4-5-17(12)29-3)18(28)26-9-15(8-20(21,22)10-26)16-7-13(2)25-19-23-11-24-27(16)19/h4-7,11,15H,8-10H2,1-3H3
InChIKeyIQFKBXVRSUXQJZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.01
Rot. Bonds3

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone (PubChem CID 118471355) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 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-methoxy-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-methoxy-3-methylphenyl)methanone
PubChem CID118471355
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1C
InChIInChI=1S/C20H21F2N5O2/c1-12-6-14(4-5-17(12)29-3)18(28)26-9-15(8-20(21,22)10-26)16-7-13(2)25-19-23-11-24-27(16)19/h4-7,11,15H,8-10H2,1-3H3
InChIKeyIQFKBXVRSUXQJZ-UHFFFAOYSA-N
XLogP3.01
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
CID 139482772
CID 139482772
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563
2-[5,7-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731299
{1-[(5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}(4-methoxy-3,5-dimethylphenyl)methanone
CID 16187512
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699
2-(1-Azepanylcarbonyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111003
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](2-methylpiperidin-1-yl)methanone
CID 2872139
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418

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-methoxy-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-methoxy-3-methylphenyl)methanone (CID 118471355) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-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-methoxy-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-methoxy-3-methylphenyl)methanone is COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1C.
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-methoxy-3-methylphenyl)methanone?
The InChIKey is IQFKBXVRSUXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12-6-14(4-5-17(12)29-3)18(28)26-9-15(8-20(21,22)10-26)16-7-13(2)25-19-23-11-24-27(16)19/h4-7,11,15H,8-10H2,1-3H3.
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-methoxy-3-methylphenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone has a molecular weight of 401.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 118471355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).