N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide

C29H28ClF2N7O4 — CID 170225687

About N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide

N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide (PubChem CID 170225687) has the molecular formula C29H28ClF2N7O4 and a molecular weight of 612.04 g/mol. Its IUPAC name is N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
• PubChem CID: 170225687
• Molecular Formula: C29H28ClF2N7O4
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
• SMILES: CC1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C=O)c3)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
• InChI: InChI=1S/C29H28ClF2N7O4/c1-15-11-36(2)6-7-38(15)22-10-20(25(30)27(32)34-22)33-23(41)13-37-12-18(16-8-17(14-40)26(42)19(31)9-16)24-28(37)35-21-4-3-5-39(21)29(24)43/h8-10,12,14-15,42H,3-7,11,13H2,1-2H3,(H,33,34,41)
• InChIKey: UKUVLJXMSFZWEF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?

The IUPAC name of N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide (CID 170225687) is N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide.

What is the SMILES notation for N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?

The canonical SMILES for N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide is CC1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C=O)c3)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1.

What is the InChIKey of N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?

The InChIKey is UKUVLJXMSFZWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4/c1-15-11-36(2)6-7-38(15)22-10-20(25(30)27(32)34-22)33-23(41)13-37-12-18(16-8-17(14-40)26(42)19(31)9-16)24-28(37)35-21-4-3-5-39(21)29(24)43/h8-10,12,14-15,42H,3-7,11,13H2,1-2H3,(H,33,34,41).

What are the key properties of N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?

N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide has a molecular weight of 612.04 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide is sourced from PubChem (CID 170225687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).