1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide

C21H26FN5O2S — CID 156641148

IUPAC1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3ccc(S(N)=O)n3)c2)c1N
InChIInChI=1S/C21H26FN5O2S/c1-13(2)16-10-15(22)11-17(20(16)23)14-5-7-25-18(9-14)29-12-21(3,4)27-8-6-19(26-27)30(24)28/h5-11,13H,12,23-24H2,1-4H3
InChIKeyAXRIALQSRDGKBU-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.59
Rot. Bonds7

About 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide

1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide (PubChem CID 156641148) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide.

Molecular Properties

Compound Name1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
PubChem CID156641148
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3ccc(S(N)=O)n3)c2)c1N
InChIInChI=1S/C21H26FN5O2S/c1-13(2)16-10-15(22)11-17(20(16)23)14-5-7-25-18(9-14)29-12-21(3,4)27-8-6-19(26-27)30(24)28/h5-11,13H,12,23-24H2,1-4H3
InChIKeyAXRIALQSRDGKBU-UHFFFAOYSA-N
XLogP3.59
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
CID 175780001
2-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
CID 155313290
2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid
CID 156641065
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid
CID 156641075
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
CID 161461098
2-bromo-4-fluoro-6-(2-methoxy-4-pyridinyl)aniline
CID 153356943
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylacetamide
CID 155463757
N-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 159394731
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide?
The IUPAC name of 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide (CID 156641148) is 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide.
What is the SMILES notation for 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide?
The canonical SMILES for 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide is CC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3ccc(S(N)=O)n3)c2)c1N.
What is the InChIKey of 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide?
The InChIKey is AXRIALQSRDGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-13(2)16-10-15(22)11-17(20(16)23)14-5-7-25-18(9-14)29-12-21(3,4)27-8-6-19(26-27)30(24)28/h5-11,13H,12,23-24H2,1-4H3.
What are the key properties of 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide?
1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide has a molecular weight of 431.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide is sourced from PubChem (CID 156641148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).