N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide

C44H47F3N10O6 — CID 165094310

About N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide

N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 165094310) has the molecular formula C44H47F3N10O6 and a molecular weight of 868.92 g/mol. Its IUPAC name is N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 165094310
• Molecular Formula: C44H47F3N10O6
• Molecular Weight: 868.92 g/mol
• Exact Mass: 868.36
• IUPAC Name: N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCC(c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCC(c1cc(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C22H23F2N5O3.C22H24FN5O3/c1-5-17(30)26-14-10-25-29(2)22(14)21-12-7-6-11(8-13(12)27-28-21)18-19(23)15(31-3)9-16(32-4)20(18)24;1-5-19(29)25-17-11-24-28(2)22(17)21-14-7-6-12(8-16(14)26-27-21)15-9-13(30-3)10-18(31-4)20(15)23/h5,9-11H,1,6-8H2,2-4H3,(H,26,30)(H,27,28);5,9-12H,1,6-8H2,2-4H3,(H,25,29)(H,26,27)
• InChIKey: XFVRYODHAXBXSR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 188.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide (CID 165094310) is N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCC(c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCC(c1cc(OC)cc(OC)c1F)C2.

What is the InChIKey of N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is XFVRYODHAXBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3.C22H24FN5O3/c1-5-17(30)26-14-10-25-29(2)22(14)21-12-7-6-11(8-13(12)27-28-21)18-19(23)15(31-3)9-16(32-4)20(18)24;1-5-19(29)25-17-11-24-28(2)22(17)21-14-7-6-12(8-16(14)26-27-21)15-9-13(30-3)10-18(31-4)20(15)23/h5,9-11H,1,6-8H2,2-4H3,(H,26,30)(H,27,28);5,9-12H,1,6-8H2,2-4H3,(H,25,29)(H,26,27).

What are the key properties of N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 868.92 g/mol, XLogP of 6.87, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 165094310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).