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

C29H33F2N5O3 — CID 142540685

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

N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 142540685) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 142540685
• Molecular Formula: C29H33F2N5O3
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2c1CCC(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C29H33F2N5O3/c1-5-25(37)32-21-9-7-18(36-12-10-35(2)11-13-36)15-20(21)29-19-8-6-17(14-22(19)33-34-29)26-27(30)23(38-3)16-24(39-4)28(26)31/h5,7,9,15-17H,1,6,8,10-14H2,2-4H3,(H,32,37)(H,33,34)
• InChIKey: ABUMGBUQXWIZDM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 142540685) is N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2c1CCC(c1c(F)c(OC)cc(OC)c1F)C2.

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

The InChIKey is ABUMGBUQXWIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-5-25(37)32-21-9-7-18(36-12-10-35(2)11-13-36)15-20(21)29-19-8-6-17(14-22(19)33-34-29)26-27(30)23(38-3)16-24(39-4)28(26)31/h5,7,9,15-17H,1,6,8,10-14H2,2-4H3,(H,32,37)(H,33,34).

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

N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 537.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 142540685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).