2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone

C43H50F4N14O4S — CID 158541238

About 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone

2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158541238) has the molecular formula C43H50F4N14O4S and a molecular weight of 935.03 g/mol. Its IUPAC name is 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 158541238
• Molecular Formula: C43H50F4N14O4S
• Molecular Weight: 935.03 g/mol
• Exact Mass: 934.38
• IUPAC Name: 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Nc3cccc(F)c3F)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.Nc1cccc(F)c1F
• InChI: InChI=1S/C21H23F2N7O.C16H22N6O3S.C6H5F2N/c1-13-11-14(2)30(27-13)19-12-18(29-9-7-28(8-10-29)15(3)31)25-21(26-19)24-17-6-4-5-16(22)20(17)23;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;7-4-2-1-3-5(9)6(4)8/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,26);9-10H,5-8H2,1-4H3;1-3H,9H2
• InChIKey: HONTXPXXVJKKGN-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 206.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158541238) is 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Nc3cccc(F)c3F)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.Nc1cccc(F)c1F.

What is the InChIKey of 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is HONTXPXXVJKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O.C16H22N6O3S.C6H5F2N/c1-13-11-14(2)30(27-13)19-12-18(29-9-7-28(8-10-29)15(3)31)25-21(26-19)24-17-6-4-5-16(22)20(17)23;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;7-4-2-1-3-5(9)6(4)8/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,26);9-10H,5-8H2,1-4H3;1-3H,9H2.

What are the key properties of 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone?

2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 935.03 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoroaniline;1-[4-[2-(2,3-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158541238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).