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

C21H21F2N5O2 — CID 118472438

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3CCc4ccccc4O3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O2/c1-13-8-16(28-20(26-13)24-12-25-28)15-9-21(22,23)11-27(10-15)19(29)18-7-6-14-4-2-3-5-17(14)30-18/h2-5,8,12,15,18H,6-7,9-11H2,1H3
InChIKeyLWOOOEOCLOQCSS-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.78
Rot. Bonds2

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone (PubChem CID 118472438) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 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]-(3,4-dihydro-2H-chromen-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]-(3,4-dihydro-2H-chromen-2-yl)methanone
PubChem CID118472438
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3CCc4ccccc4O3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O2/c1-13-8-16(28-20(26-13)24-12-25-28)15-9-21(22,23)11-27(10-15)19(29)18-7-6-14-4-2-3-5-17(14)30-18/h2-5,8,12,15,18H,6-7,9-11H2,1H3
InChIKeyLWOOOEOCLOQCSS-UHFFFAOYSA-N
XLogP2.78
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(3,4-dihydro-2H-chromen-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]-(3,4-dihydro-2H-chromen-2-yl)methanone (CID 118472438) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-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]-(3,4-dihydro-2H-chromen-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]-(3,4-dihydro-2H-chromen-2-yl)methanone is Cc1cc(C2CN(C(=O)C3CCc4ccccc4O3)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]-(3,4-dihydro-2H-chromen-2-yl)methanone?
The InChIKey is LWOOOEOCLOQCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-13-8-16(28-20(26-13)24-12-25-28)15-9-21(22,23)11-27(10-15)19(29)18-7-6-14-4-2-3-5-17(14)30-18/h2-5,8,12,15,18H,6-7,9-11H2,1H3.
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]-(3,4-dihydro-2H-chromen-2-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone has a molecular weight of 413.43 g/mol, XLogP of 2.78, 2 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]-(3,4-dihydro-2H-chromen-2-yl)methanone is sourced from PubChem (CID 118472438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).