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

C21H22FN5O2 — CID 118470937

IUPAC(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3CCc4cc(F)ccc4O3)C2)n2ncnc2n1
InChIInChI=1S/C21H22FN5O2/c1-13-9-17(27-21(25-13)23-12-24-27)15-3-2-8-26(11-15)20(28)19-6-4-14-10-16(22)5-7-18(14)29-19/h5,7,9-10,12,15,19H,2-4,6,8,11H2,1H3
InChIKeyJUQAYRIUESPARV-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.67
Rot. Bonds2

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

(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118470937) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118470937
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3CCc4cc(F)ccc4O3)C2)n2ncnc2n1
InChIInChI=1S/C21H22FN5O2/c1-13-9-17(27-21(25-13)23-12-24-27)15-3-2-8-26(11-15)20(28)19-6-4-14-10-16(22)5-7-18(14)29-19/h5,7,9-10,12,15,19H,2-4,6,8,11H2,1H3
InChIKeyJUQAYRIUESPARV-UHFFFAOYSA-N
XLogP2.67
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118470937) is (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)C3CCc4cc(F)ccc4O3)C2)n2ncnc2n1.
What is the InChIKey of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is JUQAYRIUESPARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-9-17(27-21(25-13)23-12-24-27)15-3-2-8-26(11-15)20(28)19-6-4-14-10-16(22)5-7-18(14)29-19/h5,7,9-10,12,15,19H,2-4,6,8,11H2,1H3.
What are the key properties of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118470937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).