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

C22H24FN5O4S — CID 158690166

IUPAC1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])C(C)(O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)c(C(=O)CC)cn2)nc1F
InChIInChI=1S/C22H24FN5O4S/c1-5-16(29)13-12-25-19(27-18-9-8-14(20(23)28-18)22(2,3)30)11-15(13)26-21-17(33(4,31)32)7-6-10-24-21/h6-12,30H,5H2,1-4H3,(H2,24,25,26,27,28)/i2D3
InChIKeyIGFXZMYLPGZVOL-BMSJAHLVSA-N
MW476.55 g/mol
LogP3.72
Rot. Bonds9

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

1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 158690166) has the molecular formula C22H24FN5O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID158690166
Molecular FormulaC22H24FN5O4S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Name1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])C(C)(O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)c(C(=O)CC)cn2)nc1F
InChIInChI=1S/C22H24FN5O4S/c1-5-16(29)13-12-25-19(27-18-9-8-14(20(23)28-18)22(2,3)30)11-15(13)26-21-17(33(4,31)32)7-6-10-24-21/h6-12,30H,5H2,1-4H3,(H2,24,25,26,27,28)/i2D3
InChIKeyIGFXZMYLPGZVOL-BMSJAHLVSA-N
XLogP3.72
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 158690166) is 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is [2H]C([2H])([2H])C(C)(O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)c(C(=O)CC)cn2)nc1F.
What is the InChIKey of 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is IGFXZMYLPGZVOL-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-5-16(29)13-12-25-19(27-18-9-8-14(20(23)28-18)22(2,3)30)11-15(13)26-21-17(33(4,31)32)7-6-10-24-21/h6-12,30H,5H2,1-4H3,(H2,24,25,26,27,28)/i2D3.
What are the key properties of 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 476.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-fluoro-5-(1,1,1-trideuterio-2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 158690166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).