1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one

C23H25FN4O4S — CID 155279471

IUPAC1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(C(C)(C)O)c(F)n2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C23H25FN4O4S/c1-5-18(29)14-13-25-21(27-20-11-10-15(22(24)28-20)23(2,3)30)12-17(14)26-16-8-6-7-9-19(16)33(4,31)32/h6-13,30H,5H2,1-4H3,(H2,25,26,27,28)
InChIKeyBSBAYKCPTLIAQI-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.33
Rot. Bonds8

About 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one

1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one (PubChem CID 155279471) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one
PubChem CID155279471
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(C(C)(C)O)c(F)n2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C23H25FN4O4S/c1-5-18(29)14-13-25-21(27-20-11-10-15(22(24)28-20)23(2,3)30)12-17(14)26-16-8-6-7-9-19(16)33(4,31)32/h6-13,30H,5H2,1-4H3,(H2,25,26,27,28)
InChIKeyBSBAYKCPTLIAQI-UHFFFAOYSA-N
XLogP4.33
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one (CID 155279471) is 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(C(C)(C)O)c(F)n2)cc1Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one?
The InChIKey is BSBAYKCPTLIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-5-18(29)14-13-25-21(27-20-11-10-15(22(24)28-20)23(2,3)30)12-17(14)26-16-8-6-7-9-19(16)33(4,31)32/h6-13,30H,5H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one?
1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one has a molecular weight of 472.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 155279471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).