[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C30H33F3N13O2+ — CID 67250241

IUPAC[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.N#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)CC(F)(F)F)C4)n3)n2c1
InChIInChI=1S/C20H18F3N7O.C10H15N6O/c21-20(22,23)8-18(31)29-7-1-2-14(12-29)27-16-5-6-25-19(28-16)15-10-26-17-4-3-13(9-24)11-30(15)17;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-6,10-11,14H,1-2,7-8,12H2,(H,25,27,28);5-7H,1-4H3/q;+1/t14-;/m1./s1
InChIKeyDNQQRKUEKQZQOQ-PFEQFJNWSA-N
MW664.68 g/mol
LogP2.46
Rot. Bonds5

About [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 67250241) has the molecular formula C30H33F3N13O2+ and a molecular weight of 664.68 g/mol. Its IUPAC name is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID67250241
Molecular FormulaC30H33F3N13O2+
Molecular Weight664.68 g/mol
Exact Mass664.28
IUPAC Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.N#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)CC(F)(F)F)C4)n3)n2c1
InChIInChI=1S/C20H18F3N7O.C10H15N6O/c21-20(22,23)8-18(31)29-7-1-2-14(12-29)27-16-5-6-25-19(28-16)15-10-26-17-4-3-13(9-24)11-30(15)17;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-6,10-11,14H,1-2,7-8,12H2,(H,25,27,28);5-7H,1-4H3/q;+1/t14-;/m1./s1
InChIKeyDNQQRKUEKQZQOQ-PFEQFJNWSA-N
XLogP2.46
TPSA158.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 67250241) is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is CN(C)C(On1nnc2cccnc21)=[N+](C)C.N#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)CC(F)(F)F)C4)n3)n2c1.
What is the InChIKey of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is DNQQRKUEKQZQOQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H18F3N7O.C10H15N6O/c21-20(22,23)8-18(31)29-7-1-2-14(12-29)27-16-5-6-25-19(28-16)15-10-26-17-4-3-13(9-24)11-30(15)17;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-6,10-11,14H,1-2,7-8,12H2,(H,25,27,28);5-7H,1-4H3/q;+1/t14-;/m1./s1.
What are the key properties of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 664.68 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;3-[4-[[(3R)-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 67250241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).