2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile

C34H39FN4O3 — CID 67010088

IUPAC2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)c(F)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12
InChIInChI=1S/C34H39FN4O3/c1-4-5-10-31-29(19-23-11-16-28(30(35)20-23)27-9-7-6-8-24(27)21-36)33(40)38(32-17-18-37-39(31)32)25-12-14-26(15-13-25)42-22-34(2,3)41/h6-9,11,16-18,20,25-26,41H,4-5,10,12-15,19,22H2,1-3H3
InChIKeyJTPYKAQMFWSUSU-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.38
Rot. Bonds10

About 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile

2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile (PubChem CID 67010088) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile
PubChem CID67010088
Molecular FormulaC34H39FN4O3
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Name2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)c(F)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12
InChIInChI=1S/C34H39FN4O3/c1-4-5-10-31-29(19-23-11-16-28(30(35)20-23)27-9-7-6-8-24(27)21-36)33(40)38(32-17-18-37-39(31)32)25-12-14-26(15-13-25)42-22-34(2,3)41/h6-9,11,16-18,20,25-26,41H,4-5,10,12-15,19,22H2,1-3H3
InChIKeyJTPYKAQMFWSUSU-UHFFFAOYSA-N
XLogP6.38
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile (CID 67010088) is 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile is CCCCc1c(Cc2ccc(-c3ccccc3C#N)c(F)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12.
What is the InChIKey of 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile?
The InChIKey is JTPYKAQMFWSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-4-5-10-31-29(19-23-11-16-28(30(35)20-23)27-9-7-6-8-24(27)21-36)33(40)38(32-17-18-37-39(31)32)25-12-14-26(15-13-25)42-22-34(2,3)41/h6-9,11,16-18,20,25-26,41H,4-5,10,12-15,19,22H2,1-3H3.
What are the key properties of 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile?
2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile has a molecular weight of 570.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 67010088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).