4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C39H35F2N7O4 — CID 175530358

About 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530358) has the molecular formula C39H35F2N7O4 and a molecular weight of 703.75 g/mol. Its IUPAC name is 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 175530358
• Molecular Formula: C39H35F2N7O4
• Molecular Weight: 703.75 g/mol
• Exact Mass: 703.27
• IUPAC Name: 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c(OC)c1
• InChI: InChI=1S/C39H35F2N7O4/c1-51-26-8-9-28(35(20-26)52-2)30-21-37(43-22-33(30)41)44-36-19-25(11-12-42-36)23-47-13-15-48(16-14-47)39(50)31-17-24(7-10-32(31)40)18-34-27-5-3-4-6-29(27)38(49)46-45-34/h3-12,17,19-22H,13-16,18,23H2,1-2H3,(H,46,49)(H,42,43,44)
• InChIKey: GVLDBKZFJBPZBV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 175530358) is 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c(OC)c1.

What is the InChIKey of 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is GVLDBKZFJBPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N7O4/c1-51-26-8-9-28(35(20-26)52-2)30-21-37(43-22-33(30)41)44-36-19-25(11-12-42-36)23-47-13-15-48(16-14-47)39(50)31-17-24(7-10-32(31)40)18-34-27-5-3-4-6-29(27)38(49)46-45-34/h3-12,17,19-22H,13-16,18,23H2,1-2H3,(H,46,49)(H,42,43,44).

What are the key properties of 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 703.75 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).