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

C21H22FN5O2 — CID 118470818

IUPAC(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3COc4ccc(F)cc4C3)C2)n2ncnc2n1
InChIInChI=1S/C21H22FN5O2/c1-13-7-18(27-21(25-13)23-12-24-27)14-3-2-6-26(10-14)20(28)16-8-15-9-17(22)4-5-19(15)29-11-16/h4-5,7,9,12,14,16H,2-3,6,8,10-11H2,1H3
InChIKeyKGLWAIRVJWMLPC-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.53
Rot. Bonds2

About (6-fluoro-3,4-dihydro-2H-chromen-3-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-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118470818) 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-3-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-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118470818
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3COc4ccc(F)cc4C3)C2)n2ncnc2n1
InChIInChI=1S/C21H22FN5O2/c1-13-7-18(27-21(25-13)23-12-24-27)14-3-2-6-26(10-14)20(28)16-8-15-9-17(22)4-5-19(15)29-11-16/h4-5,7,9,12,14,16H,2-3,6,8,10-11H2,1H3
InChIKeyKGLWAIRVJWMLPC-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,4-dihydro-2H-chromen-3-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-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118470818) is (6-fluoro-3,4-dihydro-2H-chromen-3-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-3-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-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)C3COc4ccc(F)cc4C3)C2)n2ncnc2n1.
What is the InChIKey of (6-fluoro-3,4-dihydro-2H-chromen-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is KGLWAIRVJWMLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-7-18(27-21(25-13)23-12-24-27)14-3-2-6-26(10-14)20(28)16-8-15-9-17(22)4-5-19(15)29-11-16/h4-5,7,9,12,14,16H,2-3,6,8,10-11H2,1H3.
What are the key properties of (6-fluoro-3,4-dihydro-2H-chromen-3-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-3-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 2.53, 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-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118470818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).