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

C29H31F2N5O3 — CID 68866594

IUPAC2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1ccn2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H31F2N5O3/c1-17-9-11-36-27(33-17)34-24(35-36)14-20-23(37)15-29(39-26(20)38,19-6-4-5-7-19)10-8-18-12-21(30)25(22(31)13-18)28(2,3)16-32/h9,11-13,19,37H,4-8,10,14-15H2,1-3H3
InChIKeySPRDTYRMPZAMGJ-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.38
Rot. Bonds7

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

2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 68866594) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
PubChem CID68866594
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1ccn2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H31F2N5O3/c1-17-9-11-36-27(33-17)34-24(35-36)14-20-23(37)15-29(39-26(20)38,19-6-4-5-7-19)10-8-18-12-21(30)25(22(31)13-18)28(2,3)16-32/h9,11-13,19,37H,4-8,10,14-15H2,1-3H3
InChIKeySPRDTYRMPZAMGJ-UHFFFAOYSA-N
XLogP5.38
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 68866594) is 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is Cc1ccn2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is SPRDTYRMPZAMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-17-9-11-36-27(33-17)34-24(35-36)14-20-23(37)15-29(39-26(20)38,19-6-4-5-7-19)10-8-18-12-21(30)25(22(31)13-18)28(2,3)16-32/h9,11-13,19,37H,4-8,10,14-15H2,1-3H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 535.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 68866594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).