2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one

C22H21F2N5O3 — CID 110214932

IUPAC2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCC(C4CC(=O)c5ccccc5O4)CC3)nc2n1
InChIInChI=1S/C22H21F2N5O3/c1-12-10-15(19(23)24)29-22(25-12)26-20(27-29)21(31)28-8-6-13(7-9-28)18-11-16(30)14-4-2-3-5-17(14)32-18/h2-5,10,13,18-19H,6-9,11H2,1H3
InChIKeyWJUWSFKKQOUEQA-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.26
Rot. Bonds3

About 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one

2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one (PubChem CID 110214932) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
PubChem CID110214932
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCC(C4CC(=O)c5ccccc5O4)CC3)nc2n1
InChIInChI=1S/C22H21F2N5O3/c1-12-10-15(19(23)24)29-22(25-12)26-20(27-29)21(31)28-8-6-13(7-9-28)18-11-16(30)14-4-2-3-5-17(14)32-18/h2-5,10,13,18-19H,6-9,11H2,1H3
InChIKeyWJUWSFKKQOUEQA-UHFFFAOYSA-N
XLogP3.26
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one 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 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one (CID 110214932) is 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one is Cc1cc(C(F)F)n2nc(C(=O)N3CCC(C4CC(=O)c5ccccc5O4)CC3)nc2n1.
What is the InChIKey of 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The InChIKey is WJUWSFKKQOUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-12-10-15(19(23)24)29-22(25-12)26-20(27-29)21(31)28-8-6-13(7-9-28)18-11-16(30)14-4-2-3-5-17(14)32-18/h2-5,10,13,18-19H,6-9,11H2,1H3.
What are the key properties of 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one has a molecular weight of 441.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 110214932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).