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

C32H32ClF2N7O4 — CID 170225405

About N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 170225405) has the molecular formula C32H32ClF2N7O4 and a molecular weight of 652.10 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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: 170225405
• Molecular Formula: C32H32ClF2N7O4
• Molecular Weight: 652.10 g/mol
• Exact Mass: 651.22
• IUPAC Name: N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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: CC1(CN2CCN(c3cc(NC(=O)Cn4cc(-c5cc(C=O)c(O)c(F)c5F)c5c(=O)n6c(nc54)CCC6)c(Cl)cn3)CC2)CC1
• InChI: InChI=1S/C32H32ClF2N7O4/c1-32(4-5-32)17-39-7-9-40(10-8-39)24-12-22(21(33)13-36-24)37-25(44)15-41-14-20(19-11-18(16-43)29(45)28(35)27(19)34)26-30(41)38-23-3-2-6-42(23)31(26)46/h11-14,16,45H,2-10,15,17H2,1H3,(H,36,37,44)
• InChIKey: JBQDHIYHBXZLLN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.10
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 170225405) is N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 CC1(CN2CCN(c3cc(NC(=O)Cn4cc(-c5cc(C=O)c(O)c(F)c5F)c5c(=O)n6c(nc54)CCC6)c(Cl)cn3)CC2)CC1.

What is the InChIKey of N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 JBQDHIYHBXZLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O4/c1-32(4-5-32)17-39-7-9-40(10-8-39)24-12-22(21(33)13-36-24)37-25(44)15-41-14-20(19-11-18(16-43)29(45)28(35)27(19)34)26-30(41)38-23-3-2-6-42(23)31(26)46/h11-14,16,45H,2-10,15,17H2,1H3,(H,36,37,44).

What are the key properties of N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 652.10 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-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 170225405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).