5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid

C39H42BrFN8O6 — CID 176580851

IUPAC5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
InChIInChI=1S/C39H42BrFN8O6/c40-27-21-31(39(54)55)35(42-22-27)38(53)48-9-7-25(8-10-48)23-45-11-13-46(14-12-45)24-34(50)47-15-17-49(18-16-47)37(52)30-19-26(5-6-32(30)41)20-33-28-3-1-2-4-29(28)36(51)44-43-33/h1-6,19,21-22,25H,7-18,20,23-24H2,(H,44,51)(H,54,55)
InChIKeyWUCCJBWHXBAQCZ-UHFFFAOYSA-N
MW817.72 g/mol
LogP2.96
Rot. Bonds9

About 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid

5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 176580851) has the molecular formula C39H42BrFN8O6 and a molecular weight of 817.72 g/mol. Its IUPAC name is 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID176580851
Molecular FormulaC39H42BrFN8O6
Molecular Weight817.72 g/mol
Exact Mass816.24
IUPAC Name5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
InChIInChI=1S/C39H42BrFN8O6/c40-27-21-31(39(54)55)35(42-22-27)38(53)48-9-7-25(8-10-48)23-45-11-13-46(14-12-45)24-34(50)47-15-17-49(18-16-47)37(52)30-19-26(5-6-32(30)41)20-33-28-3-1-2-4-29(28)36(51)44-43-33/h1-6,19,21-22,25H,7-18,20,23-24H2,(H,44,51)(H,54,55)
InChIKeyWUCCJBWHXBAQCZ-UHFFFAOYSA-N
XLogP2.96
TPSA163.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580710
5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 176581916
tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
CID 176582628
5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 177118687
5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 176582465
5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane
CID 176582464
(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite
CID 176582563

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid (CID 176580851) is 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.
What is the InChIKey of 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is WUCCJBWHXBAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BrFN8O6/c40-27-21-31(39(54)55)35(42-22-27)38(53)48-9-7-25(8-10-48)23-45-11-13-46(14-12-45)24-34(50)47-15-17-49(18-16-47)37(52)30-19-26(5-6-32(30)41)20-33-28-3-1-2-4-29(28)36(51)44-43-33/h1-6,19,21-22,25H,7-18,20,23-24H2,(H,44,51)(H,54,55).
What are the key properties of 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 817.72 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 176580851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).