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]cyclopropane-1-carbonitrile;methane

C30H34FN5O3 — CID 159702114

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]cyclopropane-1-carbonitrile;methane
SMILESC.Cc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H30FN5O3.CH4/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28;/h6-7,12,15-16,20,36H,2-5,8-11,13-14H2,1H3;1H4
InChIKeyMXTGRNLMMLFKDS-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.63
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]cyclopropane-1-carbonitrile;methane

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]cyclopropane-1-carbonitrile;methane (PubChem CID 159702114) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 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]cyclopropane-1-carbonitrile;methane.

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]cyclopropane-1-carbonitrile;methane
PubChem CID159702114
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
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]cyclopropane-1-carbonitrile;methane
SMILESC.Cc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H30FN5O3.CH4/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28;/h6-7,12,15-16,20,36H,2-5,8-11,13-14H2,1H3;1H4
InChIKeyMXTGRNLMMLFKDS-UHFFFAOYSA-N
XLogP5.63
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.63
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]cyclopropane-1-carbonitrile;methane 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]cyclopropane-1-carbonitrile;methane?
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]cyclopropane-1-carbonitrile;methane (CID 159702114) 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]cyclopropane-1-carbonitrile;methane.
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]cyclopropane-1-carbonitrile;methane?
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]cyclopropane-1-carbonitrile;methane is C.Cc1cnc2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CC5)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]cyclopropane-1-carbonitrile;methane?
The InChIKey is MXTGRNLMMLFKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3.CH4/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28;/h6-7,12,15-16,20,36H,2-5,8-11,13-14H2,1H3;1H4.
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]cyclopropane-1-carbonitrile;methane?
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]cyclopropane-1-carbonitrile;methane has a molecular weight of 531.63 g/mol, XLogP of 5.63, 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]cyclopropane-1-carbonitrile;methane is sourced from PubChem (CID 159702114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).