[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone

C22H19F2N5O — CID 118471136

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(C2CN(C(=O)c3ccc4ccccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C22H19F2N5O/c1-14-8-19(29-21(27-14)25-13-26-29)18-10-22(23,24)12-28(11-18)20(30)17-7-6-15-4-2-3-5-16(15)9-17/h2-9,13,18H,10-12H2,1H3
InChIKeyUPRBEZUZBRFEOC-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.85
Rot. Bonds2

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 118471136) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 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]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
PubChem CID118471136
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(C2CN(C(=O)c3ccc4ccccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C22H19F2N5O/c1-14-8-19(29-21(27-14)25-13-26-29)18-10-22(23,24)12-28(11-18)20(30)17-7-6-15-4-2-3-5-16(15)9-17/h2-9,13,18H,10-12H2,1H3
InChIKeyUPRBEZUZBRFEOC-UHFFFAOYSA-N
XLogP3.85
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-naphthalen-2-ylmethanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone (CID 118471136) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone.
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]-naphthalen-2-ylmethanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone is Cc1cc(C2CN(C(=O)c3ccc4ccccc4c3)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]-naphthalen-2-ylmethanone?
The InChIKey is UPRBEZUZBRFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-14-8-19(29-21(27-14)25-13-26-29)18-10-22(23,24)12-28(11-18)20(30)17-7-6-15-4-2-3-5-16(15)9-17/h2-9,13,18H,10-12H2,1H3.
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]-naphthalen-2-ylmethanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 407.42 g/mol, XLogP of 3.85, 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]-naphthalen-2-ylmethanone is sourced from PubChem (CID 118471136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).