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

C₃₈H₃₂F₃N₇O₃ — CID 175530374

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

4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530374) has the molecular formula C₃₈H₃₂F₃N₇O₃ and a molecular weight of 691.71 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 175530374
• Molecular Formula: C₃₈H₃₂F₃N₇O₃
• Molecular Weight: 691.71 g/mol
• Exact Mass: 691.25
• IUPAC Name: 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c(F)c1
• InChI: InChI=1S/C38H32F3N7O3/c1-51-25-7-8-26(32(40)19-25)29-20-36(43-21-33(29)41)44-35-18-24(10-11-42-35)22-47-12-14-48(15-13-47)38(50)30-16-23(6-9-31(30)39)17-34-27-4-2-3-5-28(27)37(49)46-45-34/h2-11,16,18-21H,12-15,17,22H2,1H3,(H,46,49)(H,42,43,44)
• InChIKey: NKMHOBAGPTVLFE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530374) is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

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

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

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

The InChIKey is NKMHOBAGPTVLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N7O3/c1-51-25-7-8-26(32(40)19-25)29-20-36(43-21-33(29)41)44-35-18-24(10-11-42-35)22-47-12-14-48(15-13-47)38(50)30-16-23(6-9-31(30)39)17-34-27-4-2-3-5-28(27)37(49)46-45-34/h2-11,16,18-21H,12-15,17,22H2,1H3,(H,46,49)(H,42,43,44).

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

4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 691.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175530374 — identifiers, structure, computed properties (public domain)

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