5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H23F2N7O — CID 156863817

IUPAC5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CC(F)(F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H23F2N7O/c1-13-8-16(9-14(2)28-13)18-19(15-6-4-3-5-7-15)29-21(26)32-20(18)30-31(22(32)33)11-17-10-23(24,25)12-27-17/h3-9,17,27H,10-12H2,1-2H3,(H2,26,29)/t17-/m1/s1
InChIKeyLUOKXZWWUQTBOZ-QGZVFWFLSA-N
MW451.48 g/mol
LogP2.82
Rot. Bonds4

About 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863817) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863817
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CC(F)(F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H23F2N7O/c1-13-8-16(9-14(2)28-13)18-19(15-6-4-3-5-7-15)29-21(26)32-20(18)30-31(22(32)33)11-17-10-23(24,25)12-27-17/h3-9,17,27H,10-12H2,1-2H3,(H2,26,29)/t17-/m1/s1
InChIKeyLUOKXZWWUQTBOZ-QGZVFWFLSA-N
XLogP2.82
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one 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 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863817) is 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CC(F)(F)CN4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LUOKXZWWUQTBOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-13-8-16(9-14(2)28-13)18-19(15-6-4-3-5-7-15)29-21(26)32-20(18)30-31(22(32)33)11-17-10-23(24,25)12-27-17/h3-9,17,27H,10-12H2,1-2H3,(H2,26,29)/t17-/m1/s1.
What are the key properties of 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 451.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).