4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C38H32F3N7O3 — CID 175530354

IUPAC4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C38H32F3N7O3/c1-51-33-8-4-7-30(40)36(33)27-20-35(43-21-31(27)41)44-34-19-24(11-12-42-34)22-47-13-15-48(16-14-47)38(50)28-17-23(9-10-29(28)39)18-32-25-5-2-3-6-26(25)37(49)46-45-32/h2-12,17,19-21H,13-16,18,22H2,1H3,(H,46,49)(H,42,43,44)
InChIKeyIMXRRGZINFTTFX-UHFFFAOYSA-N
MW691.71 g/mol
LogP6.10
Rot. Bonds9

About 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-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-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530354) 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-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530354
Molecular FormulaC38H32F3N7O3
Molecular Weight691.71 g/mol
Exact Mass691.25
IUPAC Name4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C38H32F3N7O3/c1-51-33-8-4-7-30(40)36(33)27-20-35(43-21-31(27)41)44-34-19-24(11-12-42-34)22-47-13-15-48(16-14-47)38(50)28-17-23(9-10-29(28)39)18-32-25-5-2-3-6-26(25)37(49)46-45-32/h2-12,17,19-21H,13-16,18,22H2,1H3,(H,46,49)(H,42,43,44)
InChIKeyIMXRRGZINFTTFX-UHFFFAOYSA-N
XLogP6.10
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-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-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530354) is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-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-6-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-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F.
What is the InChIKey of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IMXRRGZINFTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N7O3/c1-51-33-8-4-7-30(40)36(33)27-20-35(43-21-31(27)41)44-34-19-24(11-12-42-34)22-47-13-15-48(16-14-47)38(50)28-17-23(9-10-29(28)39)18-32-25-5-2-3-6-26(25)37(49)46-45-32/h2-12,17,19-21H,13-16,18,22H2,1H3,(H,46,49)(H,42,43,44).
What are the key properties of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-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-6-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-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).