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

C38H33F2N7O3 — CID 175530366

IUPAC4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c1
InChIInChI=1S/C38H33F2N7O3/c1-50-27-6-4-5-26(20-27)30-21-36(42-22-33(30)40)43-35-19-25(11-12-41-35)23-46-13-15-47(16-14-46)38(49)31-17-24(9-10-32(31)39)18-34-28-7-2-3-8-29(28)37(48)45-44-34/h2-12,17,19-22H,13-16,18,23H2,1H3,(H,45,48)(H,41,42,43)
InChIKeyJFAZRIANZNRMMH-UHFFFAOYSA-N
MW673.72 g/mol
LogP5.96
Rot. Bonds9

About 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530366) has the molecular formula C38H33F2N7O3 and a molecular weight of 673.72 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530366
Molecular FormulaC38H33F2N7O3
Molecular Weight673.72 g/mol
Exact Mass673.26
IUPAC Name4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c1
InChIInChI=1S/C38H33F2N7O3/c1-50-27-6-4-5-26(20-27)30-21-36(42-22-33(30)40)43-35-19-25(11-12-41-35)23-46-13-15-47(16-14-46)38(49)31-17-24(9-10-32(31)39)18-34-28-7-2-3-8-29(28)37(48)45-44-34/h2-12,17,19-22H,13-16,18,23H2,1H3,(H,45,48)(H,41,42,43)
InChIKeyJFAZRIANZNRMMH-UHFFFAOYSA-N
XLogP5.96
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-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-(3-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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530366) is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-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-(3-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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is JFAZRIANZNRMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N7O3/c1-50-27-6-4-5-26(20-27)30-21-36(42-22-33(30)40)43-35-19-25(11-12-41-35)23-46-13-15-47(16-14-46)38(49)31-17-24(9-10-32(31)39)18-34-28-7-2-3-8-29(28)37(48)45-44-34/h2-12,17,19-22H,13-16,18,23H2,1H3,(H,45,48)(H,41,42,43).
What are the key properties of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(3-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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 673.72 g/mol, XLogP of 5.96, 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-(3-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).