5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

C29H28ClF3N8O4 — CID 172875307

About 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 172875307) has the molecular formula C29H28ClF3N8O4 and a molecular weight of 645.04 g/mol. Its IUPAC name is 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
• PubChem CID: 172875307
• Molecular Formula: C29H28ClF3N8O4
• Molecular Weight: 645.04 g/mol
• Exact Mass: 644.19
• IUPAC Name: 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
• SMILES: CC1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
• InChI: InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)
• InChIKey: LGAFZGSECXDYIR-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.04
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?

The IUPAC name of 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (CID 172875307) is 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.

What is the SMILES notation for 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?

The canonical SMILES for 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is CC1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1.

What is the InChIKey of 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?

The InChIKey is LGAFZGSECXDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42).

What are the key properties of 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?

5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide has a molecular weight of 645.04 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is sourced from PubChem (CID 172875307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).