2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol

C22H28F2N6O2 — CID 178045839

IUPAC2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol
SMILESCC(C)(O)c1ncccn1.CC(F)(F)C=O.CNC(C)Cn1ncc2cc(C#N)ccc21
InChIInChI=1S/C12H14N4.C7H10N2O.C3H4F2O/c1-9(14-2)8-16-12-4-3-10(6-13)5-11(12)7-15-16;1-7(2,10)6-8-4-3-5-9-6;1-3(4,5)2-6/h3-5,7,9,14H,8H2,1-2H3;3-5,10H,1-2H3;2H,1H3
InChIKeyJKJJOCYNDUMMIQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.06
Rot. Bonds5

About 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol

2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol (PubChem CID 178045839) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol.

Molecular Properties

Compound Name2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol
PubChem CID178045839
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol
SMILESCC(C)(O)c1ncccn1.CC(F)(F)C=O.CNC(C)Cn1ncc2cc(C#N)ccc21
InChIInChI=1S/C12H14N4.C7H10N2O.C3H4F2O/c1-9(14-2)8-16-12-4-3-10(6-13)5-11(12)7-15-16;1-7(2,10)6-8-4-3-5-9-6;1-3(4,5)2-6/h3-5,7,9,14H,8H2,1-2H3;3-5,10H,1-2H3;2H,1H3
InChIKeyJKJJOCYNDUMMIQ-UHFFFAOYSA-N
XLogP3.06
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol with MolForge

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Related Compounds

N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol
CID 178045642
N-[1-(5-cyanoindazol-1-yl)propan-2-yl]oxolane-2-carboxamide;2-methylpyrimidine
CID 178045551
N-[1-[5-(4,4-difluoropiperidin-1-yl)indazol-1-yl]propan-2-yl]-2,2-difluoropropanamide;ethane;1-pyridin-2-ylcyclopropane-1-carbonitrile
CID 178045338
1-methylindazole-5-carbonitrile
CID 10583041
1-pyridin-2-ylindazole-5-carbonitrile
CID 10489088
4-(2-indazol-1-ylacetyl)benzonitrile
CID 62141504
1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile
CID 67266662
2-methyl-1-pyrimidin-2-ylindole-5-carbonitrile
CID 170694386
4-indazol-1-yl-2-(methylamino)butanenitrile
CID 63027200
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazole-5-carbaldehyde
CID 86654628
1-indazol-1-yl-3,3-dimethylbutan-2-ol
CID 62141901
(2R)-1-(5-aminoindazol-1-yl)propan-2-ol
CID 125481302

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol?
The IUPAC name of 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol (CID 178045839) is 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol.
What is the SMILES notation for 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol?
The canonical SMILES for 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol is CC(C)(O)c1ncccn1.CC(F)(F)C=O.CNC(C)Cn1ncc2cc(C#N)ccc21.
What is the InChIKey of 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol?
The InChIKey is JKJJOCYNDUMMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.C7H10N2O.C3H4F2O/c1-9(14-2)8-16-12-4-3-10(6-13)5-11(12)7-15-16;1-7(2,10)6-8-4-3-5-9-6;1-3(4,5)2-6/h3-5,7,9,14H,8H2,1-2H3;3-5,10H,1-2H3;2H,1H3.
What are the key properties of 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol?
2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol has a molecular weight of 446.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol is sourced from PubChem (CID 178045839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).