2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

C28H29F6N5O3 — CID 54706529

IUPAC2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H29F6N5O3/c1-16-14-35-25-37-23(38-39(25)15-16)10-21-22(40)13-26(42-24(21)41,18-4-2-3-5-18)7-6-17-8-19(11-27(29,30)31)36-20(9-17)12-28(32,33)34/h8-9,14-15,18,40H,2-7,10-13H2,1H3
InChIKeyNYHBKPWOGSMOKS-UHFFFAOYSA-N
MW597.56 g/mol
LogP5.90
Rot. Bonds8

About 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 54706529) has the molecular formula C28H29F6N5O3 and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID54706529
Molecular FormulaC28H29F6N5O3
Molecular Weight597.56 g/mol
Exact Mass597.22
IUPAC Name2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H29F6N5O3/c1-16-14-35-25-37-23(38-39(25)15-16)10-21-22(40)13-26(42-24(21)41,18-4-2-3-5-18)7-6-17-8-19(11-27(29,30)31)36-20(9-17)12-28(32,33)34/h8-9,14-15,18,40H,2-7,10-13H2,1H3
InChIKeyNYHBKPWOGSMOKS-UHFFFAOYSA-N
XLogP5.90
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 54706529) is 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is Cc1cnc2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is NYHBKPWOGSMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O3/c1-16-14-35-25-37-23(38-39(25)15-16)10-21-22(40)13-26(42-24(21)41,18-4-2-3-5-18)7-6-17-8-19(11-27(29,30)31)36-20(9-17)12-28(32,33)34/h8-9,14-15,18,40H,2-7,10-13H2,1H3.
What are the key properties of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 597.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 54706529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).