3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C38H30F6N8O2S — CID 87302004

About 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 87302004) has the molecular formula C38H30F6N8O2S and a molecular weight of 776.77 g/mol. Its IUPAC name is 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 87302004
• Molecular Formula: C38H30F6N8O2S
• Molecular Weight: 776.77 g/mol
• Exact Mass: 776.21
• IUPAC Name: 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N)c2F)n1.CCn1cc(-c2ccncc2)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
• InChI: InChI=1S/C22H16F4N4O2S.C16H14F2N4/c1-2-30-12-15(13-7-9-27-10-8-13)22(28-30)20-17(25)5-6-18(21(20)26)29-33(31,32)19-11-14(23)3-4-16(19)24;1-2-22-9-11(10-5-7-20-8-6-10)16(21-22)14-12(17)3-4-13(19)15(14)18/h3-12,29H,2H2,1H3;3-9H,2,19H2,1H3
• InChIKey: VUWKKIYYBFZAQV-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.77
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 87302004) is 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N)c2F)n1.CCn1cc(-c2ccncc2)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.

What is the InChIKey of 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is VUWKKIYYBFZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2S.C16H14F2N4/c1-2-30-12-15(13-7-9-27-10-8-13)22(28-30)20-17(25)5-6-18(21(20)26)29-33(31,32)19-11-14(23)3-4-16(19)24;1-2-22-9-11(10-5-7-20-8-6-10)16(21-22)14-12(17)3-4-13(19)15(14)18/h3-12,29H,2H2,1H3;3-9H,2,19H2,1H3.

What are the key properties of 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 776.77 g/mol, XLogP of 8.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroaniline;N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 87302004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).