1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C24H24FN7O4S — CID 166799204

IUPAC1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ncc(S(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H24FN7O4S/c1-5-20(33)16-12-26-21(30-24-17(25)9-14(11-27-24)37(4,34)35)10-19(16)29-18-8-6-7-15(22(18)36-3)23-28-13-32(2)31-23/h6-13H,5H2,1-4H3,(H2,26,27,29,30)
InChIKeyMZTDWPLVUIUMNX-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.90
Rot. Bonds9

About 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799204) has the molecular formula C24H24FN7O4S and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
PubChem CID166799204
Molecular FormulaC24H24FN7O4S
Molecular Weight525.57 g/mol
Exact Mass525.16
IUPAC Name1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ncc(S(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H24FN7O4S/c1-5-20(33)16-12-26-21(30-24-17(25)9-14(11-27-24)37(4,34)35)10-19(16)29-18-8-6-7-15(22(18)36-3)23-28-13-32(2)31-23/h6-13H,5H2,1-4H3,(H2,26,27,29,30)
InChIKeyMZTDWPLVUIUMNX-UHFFFAOYSA-N
XLogP3.90
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799204) is 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ncc(S(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?
The InChIKey is MZTDWPLVUIUMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O4S/c1-5-20(33)16-12-26-21(30-24-17(25)9-14(11-27-24)37(4,34)35)10-19(16)29-18-8-6-7-15(22(18)36-3)23-28-13-32(2)31-23/h6-13H,5H2,1-4H3,(H2,26,27,29,30).
What are the key properties of 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?
1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 525.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-fluoro-5-methylsulfonyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).