N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol

C24H30F2N4O2 — CID 178045642

IUPACN-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol
SMILESCC(C)(F)F.CC(C)(O)c1ccccc1.CC(Cn1ncc2cc(C#N)ccc21)NC=O
InChIInChI=1S/C12H12N4O.C9H12O.C3H6F2/c1-9(14-8-17)7-16-12-3-2-10(5-13)4-11(12)6-15-16;1-9(2,10)8-6-4-3-5-7-8;1-3(2,4)5/h2-4,6,8-9H,7H2,1H3,(H,14,17);3-7,10H,1-2H3;1-2H3
InChIKeyGJLYSCDUSJDXKF-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.62
Rot. Bonds5

About N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol

N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol (PubChem CID 178045642) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol.

Molecular Properties

Compound NameN-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol
PubChem CID178045642
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC NameN-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol
SMILESCC(C)(F)F.CC(C)(O)c1ccccc1.CC(Cn1ncc2cc(C#N)ccc21)NC=O
InChIInChI=1S/C12H12N4O.C9H12O.C3H6F2/c1-9(14-8-17)7-16-12-3-2-10(5-13)4-11(12)6-15-16;1-9(2,10)8-6-4-3-5-7-8;1-3(2,4)5/h2-4,6,8-9H,7H2,1H3,(H,14,17);3-7,10H,1-2H3;1-2H3
InChIKeyGJLYSCDUSJDXKF-UHFFFAOYSA-N
XLogP4.62
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoropropanal;1-[2-(methylamino)propyl]indazole-5-carbonitrile;2-pyrimidin-2-ylpropan-2-ol
CID 178045839
N-[1-(5-cyanoindazol-1-yl)propan-2-yl]oxolane-2-carboxamide;2-methylpyrimidine
CID 178045551
3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile
CID 62140398
1-methylindazole-5-carbonitrile
CID 10583041
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-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile
CID 67266662
4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride
CID 70306818
1-indazol-1-yl-3,3-dimethylbutan-2-ol
CID 62141901
4-(2-indazol-1-ylacetyl)benzonitrile
CID 62141504
2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile
CID 133495701
N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4-fluoro-3-hydroxy-3-phenylbutanamide
CID 129075721
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol?
The IUPAC name of N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol (CID 178045642) is N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol.
What is the SMILES notation for N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol?
The canonical SMILES for N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol is CC(C)(F)F.CC(C)(O)c1ccccc1.CC(Cn1ncc2cc(C#N)ccc21)NC=O.
What is the InChIKey of N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol?
The InChIKey is GJLYSCDUSJDXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O.C9H12O.C3H6F2/c1-9(14-8-17)7-16-12-3-2-10(5-13)4-11(12)6-15-16;1-9(2,10)8-6-4-3-5-7-8;1-3(2,4)5/h2-4,6,8-9H,7H2,1H3,(H,14,17);3-7,10H,1-2H3;1-2H3.
What are the key properties of N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol?
N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol has a molecular weight of 444.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-cyanoindazol-1-yl)propan-2-yl]formamide;2,2-difluoropropane;2-phenylpropan-2-ol is sourced from PubChem (CID 178045642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).