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

C24H26F2N7O+ — CID 166760171

IUPAC5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@@H]4CC(F)(F)CN4C)nc23)cc(C)n1
InChIInChI=1S/C24H25F2N7O/c1-14-9-17(10-15(2)28-14)19-20(16-7-5-4-6-8-16)29-22(27)33-21(19)30-32(23(33)34)12-18-11-24(25,26)13-31(18)3/h4-10,18H,11-13H2,1-3H3,(H2,27,29)/p+1/t18-/m0/s1
InChIKeyIXORLFBDGXIMIB-SFHVURJKSA-O
MW466.52 g/mol
LogP2.58
Rot. Bonds4

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

5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760171) has the molecular formula C24H26F2N7O+ and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760171
Molecular FormulaC24H26F2N7O+
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@@H]4CC(F)(F)CN4C)nc23)cc(C)n1
InChIInChI=1S/C24H25F2N7O/c1-14-9-17(10-15(2)28-14)19-20(16-7-5-4-6-8-16)29-22(27)33-21(19)30-32(23(33)34)12-18-11-24(25,26)13-31(18)3/h4-10,18H,11-13H2,1-3H3,(H2,27,29)/p+1/t18-/m0/s1
InChIKeyIXORLFBDGXIMIB-SFHVURJKSA-O
XLogP2.58
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760171) is 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@@H]4CC(F)(F)CN4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is IXORLFBDGXIMIB-SFHVURJKSA-O. The full InChI is InChI=1S/C24H25F2N7O/c1-14-9-17(10-15(2)28-14)19-20(16-7-5-4-6-8-16)29-22(27)33-21(19)30-32(23(33)34)12-18-11-24(25,26)13-31(18)3/h4-10,18H,11-13H2,1-3H3,(H2,27,29)/p+1/t18-/m0/s1.
What are the key properties of 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 466.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).