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

C27H26FN5O2 — CID 67008915

IUPAC2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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(C2CC(O)C2)c2nc(C)nn12
InChIInChI=1S/C27H26FN5O2/c1-3-6-25-23(26(35)32(20-13-21(34)14-20)27-30-16(2)31-33(25)27)11-18-10-9-17(12-24(18)28)22-8-5-4-7-19(22)15-29/h4-5,7-10,12,20-21,34H,3,6,11,13-14H2,1-2H3
InChIKeyUESOZWNVLZNSNB-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.12
Rot. Bonds6

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

2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008915) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008915
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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(C2CC(O)C2)c2nc(C)nn12
InChIInChI=1S/C27H26FN5O2/c1-3-6-25-23(26(35)32(20-13-21(34)14-20)27-30-16(2)31-33(25)27)11-18-10-9-17(12-24(18)28)22-8-5-4-7-19(22)15-29/h4-5,7-10,12,20-21,34H,3,6,11,13-14H2,1-2H3
InChIKeyUESOZWNVLZNSNB-UHFFFAOYSA-N
XLogP4.12
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008915) is 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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-(3-hydroxycyclobutyl)-2-methyl-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-(3-hydroxycyclobutyl)-2-methyl-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(C2CC(O)C2)c2nc(C)nn12.
What is the InChIKey of 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is UESOZWNVLZNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-3-6-25-23(26(35)32(20-13-21(34)14-20)27-30-16(2)31-33(25)27)11-18-10-9-17(12-24(18)28)22-8-5-4-7-19(22)15-29/h4-5,7-10,12,20-21,34H,3,6,11,13-14H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-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 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[4-(3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).