2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C31H34FN5O3 — CID 67010002

About 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67010002) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• PubChem CID: 67010002
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)CO)CC2)c2ncnn12
• InChI: InChI=1S/C31H34FN5O3/c1-3-6-29-27(15-22-10-9-21(16-28(22)32)26-8-5-4-7-23(26)17-33)30(39)36(31-34-19-35-37(29)31)24-11-13-25(14-12-24)40-20(2)18-38/h4-5,7-10,16,19-20,24-25,38H,3,6,11-15,18H2,1-2H3
• InChIKey: PJQWUKLJAQDYMZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67010002) is 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)CO)CC2)c2ncnn12.

What is the InChIKey of 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The InChIKey is PJQWUKLJAQDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-3-6-29-27(15-22-10-9-21(16-28(22)32)26-8-5-4-7-23(26)17-33)30(39)36(31-34-19-35-37(29)31)24-11-13-25(14-12-24)40-20(2)18-38/h4-5,7-10,16,19-20,24-25,38H,3,6,11-15,18H2,1-2H3.

What are the key properties of 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 543.64 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67010002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).