[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone

C22H18F3N5O — CID 118471288

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc4cc(F)ccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C22H18F3N5O/c1-13-6-19(30-21(28-13)26-12-27-30)17-9-22(24,25)11-29(10-17)20(31)16-3-2-15-8-18(23)5-4-14(15)7-16/h2-8,12,17H,9-11H2,1H3
InChIKeyDSQZJWHWMUTGGS-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.99
Rot. Bonds2

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone (PubChem CID 118471288) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 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]-(6-fluoronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone
PubChem CID118471288
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc4cc(F)ccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C22H18F3N5O/c1-13-6-19(30-21(28-13)26-12-27-30)17-9-22(24,25)11-29(10-17)20(31)16-3-2-15-8-18(23)5-4-14(15)7-16/h2-8,12,17H,9-11H2,1H3
InChIKeyDSQZJWHWMUTGGS-UHFFFAOYSA-N
XLogP3.99
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.99
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]-(6-fluoronaphthalen-2-yl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone (CID 118471288) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)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]-(6-fluoronaphthalen-2-yl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone is Cc1cc(C2CN(C(=O)c3ccc4cc(F)ccc4c3)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]-(6-fluoronaphthalen-2-yl)methanone?
The InChIKey is DSQZJWHWMUTGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-13-6-19(30-21(28-13)26-12-27-30)17-9-22(24,25)11-29(10-17)20(31)16-3-2-15-8-18(23)5-4-14(15)7-16/h2-8,12,17H,9-11H2,1H3.
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]-(6-fluoronaphthalen-2-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoronaphthalen-2-yl)methanone has a molecular weight of 425.41 g/mol, XLogP of 3.99, 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]-(6-fluoronaphthalen-2-yl)methanone is sourced from PubChem (CID 118471288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).