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

C21H21F2N5O2 — CID 118471473

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-3-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3COc4ccccc4C3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O2/c1-13-6-17(28-20(26-13)24-12-25-28)16-8-21(22,23)11-27(9-16)19(29)15-7-14-4-2-3-5-18(14)30-10-15/h2-6,12,15-16H,7-11H2,1H3
InChIKeyGELKLZMHCOWMPJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.64
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-3-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-3-yl)methanone (PubChem CID 118471473) 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-3-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-3-yl)methanone
PubChem CID118471473
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-3-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3COc4ccccc4C3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O2/c1-13-6-17(28-20(26-13)24-12-25-28)16-8-21(22,23)11-27(9-16)19(29)15-7-14-4-2-3-5-18(14)30-10-15/h2-6,12,15-16H,7-11H2,1H3
InChIKeyGELKLZMHCOWMPJ-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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-3-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-3-yl)methanone (CID 118471473) 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-3-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-3-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-3-yl)methanone is Cc1cc(C2CN(C(=O)C3COc4ccccc4C3)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-3-yl)methanone?
The InChIKey is GELKLZMHCOWMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-13-6-17(28-20(26-13)24-12-25-28)16-8-21(22,23)11-27(9-16)19(29)15-7-14-4-2-3-5-18(14)30-10-15/h2-6,12,15-16H,7-11H2,1H3.
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-3-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-3-yl)methanone has a molecular weight of 413.43 g/mol, XLogP of 2.64, 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-3-yl)methanone is sourced from PubChem (CID 118471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).