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

C₃₇H₃₀ClF₂N₇O₃ — CID 175530363

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

4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530363) has the molecular formula C₃₇H₃₀ClF₂N₇O₃ and a molecular weight of 694.14 g/mol. Its IUPAC name is 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 175530363
• Molecular Formula: C₃₇H₃₀ClF₂N₇O₃
• Molecular Weight: 694.14 g/mol
• Exact Mass: 693.21
• IUPAC Name: 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1Cl
• InChI: InChI=1S/C37H30ClF2N7O3/c1-50-33-18-23(39)7-8-26(33)28-20-35(42-21-30(28)38)43-34-19-24(10-11-41-34)46-12-14-47(15-13-46)37(49)29-16-22(6-9-31(29)40)17-32-25-4-2-3-5-27(25)36(48)45-44-32/h2-11,16,18-21H,12-15,17H2,1H3,(H,45,48)(H,41,42,43)
• InChIKey: CEJGKZJTYFQXME-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.14
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 175530363) is 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1Cl.

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

The InChIKey is CEJGKZJTYFQXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClF2N7O3/c1-50-33-18-23(39)7-8-26(33)28-20-35(42-21-30(28)38)43-34-19-24(10-11-41-34)46-12-14-47(15-13-46)37(49)29-16-22(6-9-31(29)40)17-32-25-4-2-3-5-27(25)36(48)45-44-32/h2-11,16,18-21H,12-15,17H2,1H3,(H,45,48)(H,41,42,43).

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

4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 694.14 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175530363 — identifiers, structure, computed properties (public domain)

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