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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile

C29H29F2N5O3 — CID 57477232

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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H29F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-4-2-3-5-19)7-6-18-10-21(30)25(22(31)11-18)28(16-32)8-9-28/h10-11,14-15,19,37H,2-9,12-13H2,1H3
InChIKeyCTUFIDTYIQVNBF-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.13
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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 57477232) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile
PubChem CID57477232
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H29F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-4-2-3-5-19)7-6-18-10-21(30)25(22(31)11-18)28(16-32)8-9-28/h10-11,14-15,19,37H,2-9,12-13H2,1H3
InChIKeyCTUFIDTYIQVNBF-UHFFFAOYSA-N
XLogP5.13
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.13
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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile (CID 57477232) 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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile is Cc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile?
The InChIKey is CTUFIDTYIQVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-4-2-3-5-19)7-6-18-10-21(30)25(22(31)11-18)28(16-32)8-9-28/h10-11,14-15,19,37H,2-9,12-13H2,1H3.
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]-2,6-difluorophenyl]cyclopropane-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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 533.58 g/mol, XLogP of 5.13, 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]-2,6-difluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 57477232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).