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

C25H26FN7O4S — CID 166799266

IUPAC1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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(CS(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H26FN7O4S/c1-5-21(34)17-12-27-22(31-25-18(26)9-15(11-28-25)13-38(4,35)36)10-20(17)30-19-8-6-7-16(23(19)37-3)24-29-14-33(2)32-24/h6-12,14H,5,13H2,1-4H3,(H2,27,28,30,31)
InChIKeyFKPWPSUETRHDIO-UHFFFAOYSA-N
MW539.59 g/mol
LogP4.04
Rot. Bonds10

About 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799266) has the molecular formula C25H26FN7O4S and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
PubChem CID166799266
Molecular FormulaC25H26FN7O4S
Molecular Weight539.59 g/mol
Exact Mass539.18
IUPAC Name1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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(CS(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H26FN7O4S/c1-5-21(34)17-12-27-22(31-25-18(26)9-15(11-28-25)13-38(4,35)36)10-20(17)30-19-8-6-7-16(23(19)37-3)24-29-14-33(2)32-24/h6-12,14H,5,13H2,1-4H3,(H2,27,28,30,31)
InChIKeyFKPWPSUETRHDIO-UHFFFAOYSA-N
XLogP4.04
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799266) is 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-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(CS(C)(=O)=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?
The InChIKey is FKPWPSUETRHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4S/c1-5-21(34)17-12-27-22(31-25-18(26)9-15(11-28-25)13-38(4,35)36)10-20(17)30-19-8-6-7-16(23(19)37-3)24-29-14-33(2)32-24/h6-12,14H,5,13H2,1-4H3,(H2,27,28,30,31).
What are the key properties of 1-[6-[[3-fluoro-5-(methylsulfonylmethyl)-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-(methylsulfonylmethyl)-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 539.59 g/mol, XLogP of 4.04, 10 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-(methylsulfonylmethyl)-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 166799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).