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

C21H20F3N5O2 — CID 118470969

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3CCc4cc(F)ccc4O3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20F3N5O2/c1-12-6-16(29-20(27-12)25-11-26-29)14-8-21(23,24)10-28(9-14)19(30)18-4-2-13-7-15(22)3-5-17(13)31-18/h3,5-7,11,14,18H,2,4,8-10H2,1H3
InChIKeyZMZZFEOLXFRVPS-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.92
Rot. Bonds2

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoro-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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone (PubChem CID 118470969) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 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]-(6-fluoro-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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone
PubChem CID118470969
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone
SMILESCc1cc(C2CN(C(=O)C3CCc4cc(F)ccc4O3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20F3N5O2/c1-12-6-16(29-20(27-12)25-11-26-29)14-8-21(23,24)10-28(9-14)19(30)18-4-2-13-7-15(22)3-5-17(13)31-18/h3,5-7,11,14,18H,2,4,8-10H2,1H3
InChIKeyZMZZFEOLXFRVPS-UHFFFAOYSA-N
XLogP2.92
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.92
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]-(6-fluoro-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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone (CID 118470969) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-fluoro-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]-(6-fluoro-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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone is Cc1cc(C2CN(C(=O)C3CCc4cc(F)ccc4O3)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-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone?
The InChIKey is ZMZZFEOLXFRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-6-16(29-20(27-12)25-11-26-29)14-8-21(23,24)10-28(9-14)19(30)18-4-2-13-7-15(22)3-5-17(13)31-18/h3,5-7,11,14,18H,2,4,8-10H2,1H3.
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-fluoro-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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone has a molecular weight of 431.42 g/mol, XLogP of 2.92, 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]-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanone is sourced from PubChem (CID 118470969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).