1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile

C31H34FN5O3 — CID 58762727

IUPAC1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CCCC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C31H34FN5O3/c1-20-17-34-29-35-27(36-37(29)18-20)15-23-26(38)16-31(40-28(23)39,22-6-2-3-7-22)13-10-21-8-9-24(25(32)14-21)30(19-33)11-4-5-12-30/h8-9,14,17-18,22,38H,2-7,10-13,15-16H2,1H3
InChIKeyQLKKURIKGBPLIC-UHFFFAOYSA-N
MW543.64 g/mol
LogP5.77
Rot. Bonds7

About 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile

1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile (PubChem CID 58762727) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile
PubChem CID58762727
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CCCC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C31H34FN5O3/c1-20-17-34-29-35-27(36-37(29)18-20)15-23-26(38)16-31(40-28(23)39,22-6-2-3-7-22)13-10-21-8-9-24(25(32)14-21)30(19-33)11-4-5-12-30/h8-9,14,17-18,22,38H,2-7,10-13,15-16H2,1H3
InChIKeyQLKKURIKGBPLIC-UHFFFAOYSA-N
XLogP5.77
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile (CID 58762727) is 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile is Cc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CCCC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile?
The InChIKey is QLKKURIKGBPLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20-17-34-29-35-27(36-37(29)18-20)15-23-26(38)16-31(40-28(23)39,22-6-2-3-7-22)13-10-21-8-9-24(25(32)14-21)30(19-33)11-4-5-12-30/h8-9,14,17-18,22,38H,2-7,10-13,15-16H2,1H3.
What are the key properties of 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile?
1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile has a molecular weight of 543.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 58762727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).