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

C27H26FN5O2 — CID 67008716

IUPAC2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCOCC2)c2ncnn12
InChIInChI=1S/C27H26FN5O2/c1-2-5-25-23(26(34)32(21-10-12-35-13-11-21)27-30-17-31-33(25)27)14-19-9-8-18(15-24(19)28)22-7-4-3-6-20(22)16-29/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3
InChIKeyLVXJQXSYGHIEKR-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.46
Rot. Bonds6

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

2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008716) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008716
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCOCC2)c2ncnn12
InChIInChI=1S/C27H26FN5O2/c1-2-5-25-23(26(34)32(21-10-12-35-13-11-21)27-30-17-31-33(25)27)14-19-9-8-18(15-24(19)28)22-7-4-3-6-20(22)16-29/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3
InChIKeyLVXJQXSYGHIEKR-UHFFFAOYSA-N
XLogP4.46
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[4-(oxan-4-yl)-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-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008716) is 2-[3-fluoro-4-[[4-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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(C2CCOCC2)c2ncnn12.
What is the InChIKey of 2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is LVXJQXSYGHIEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-2-5-25-23(26(34)32(21-10-12-35-13-11-21)27-30-17-31-33(25)27)14-19-9-8-18(15-24(19)28)22-7-4-3-6-20(22)16-29/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3.
What are the key properties of 2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 471.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[4-(oxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).