N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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

C29H27Cl2F2N7O4 — CID 170224380

About N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 170224380) has the molecular formula C29H27Cl2F2N7O4 and a molecular weight of 646.48 g/mol. Its IUPAC name is N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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: 170224380
• Molecular Formula: C29H27Cl2F2N7O4
• Molecular Weight: 646.48 g/mol
• Exact Mass: 645.15
• IUPAC Name: N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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: C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C=O)c(O)c(Cl)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
• InChI: InChI=1S/C29H27Cl2F2N7O4/c1-14-10-37(2)6-7-39(14)20-9-18(23(30)27(33)35-20)34-21(42)12-38-11-17(16-8-15(13-41)26(43)24(31)25(16)32)22-28(38)36-19-4-3-5-40(19)29(22)44/h8-9,11,13-14,43H,3-7,10,12H2,1-2H3,(H,34,35,42)/t14-/m0/s1
• InChIKey: JEFRYTAMBGKVHO-AWEZNQCLSA-N
• XLogP: 4.09
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.48
LogP ≤ 5	4.09
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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 170224380) is N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C=O)c(O)c(Cl)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1.

What is the InChIKey of N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 JEFRYTAMBGKVHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C29H27Cl2F2N7O4/c1-14-10-37(2)6-7-39(14)20-9-18(23(30)27(33)35-20)34-21(42)12-38-11-17(16-8-15(13-41)26(43)24(31)25(16)32)22-28(38)36-19-4-3-5-40(19)29(22)44/h8-9,11,13-14,43H,3-7,10,12H2,1-2H3,(H,34,35,42)/t14-/m0/s1.

What are the key properties of N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 646.48 g/mol, XLogP of 4.09, 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-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-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 170224380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).