2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

C29H31F6N5O3 — CID 54716993

IUPAC2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H31F6N5O3/c1-16-9-17(2)40-26(36-16)38-24(39-40)12-22-23(41)15-27(43-25(22)42,19-5-3-4-6-19)8-7-18-10-20(13-28(30,31)32)37-21(11-18)14-29(33,34)35/h9-11,19,41H,3-8,12-15H2,1-2H3
InChIKeyHHXVQUXEUPSTEC-UHFFFAOYSA-N
MW611.59 g/mol
LogP6.21
Rot. Bonds8

About 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54716993) has the molecular formula C29H31F6N5O3 and a molecular weight of 611.59 g/mol. Its IUPAC name is 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54716993
Molecular FormulaC29H31F6N5O3
Molecular Weight611.59 g/mol
Exact Mass611.23
IUPAC Name2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H31F6N5O3/c1-16-9-17(2)40-26(36-16)38-24(39-40)12-22-23(41)15-27(43-25(22)42,19-5-3-4-6-19)8-7-18-10-20(13-28(30,31)32)37-21(11-18)14-29(33,34)35/h9-11,19,41H,3-8,12-15H2,1-2H3
InChIKeyHHXVQUXEUPSTEC-UHFFFAOYSA-N
XLogP6.21
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-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-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 54716993) is 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(CC(F)(F)F)nc(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is HHXVQUXEUPSTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O3/c1-16-9-17(2)40-26(36-16)38-24(39-40)12-22-23(41)15-27(43-25(22)42,19-5-3-4-6-19)8-7-18-10-20(13-28(30,31)32)37-21(11-18)14-29(33,34)35/h9-11,19,41H,3-8,12-15H2,1-2H3.
What are the key properties of 2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-[2,6-bis(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 611.59 g/mol, XLogP of 6.21, 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-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).