4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

C28H26F3N7O2 — CID 163956110

IUPAC4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESC=Nc1nc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)ccc1NC
InChIInChI=1S/C28H26F3N7O2/c1-32-22-9-10-24(34-25(22)33-2)37-11-13-38(14-12-37)27(40)20-15-17(7-8-21(20)28(29,30)31)16-23-18-5-3-4-6-19(18)26(39)36-35-23/h3-10,15,32H,2,11-14,16H2,1H3,(H,36,39)
InChIKeySDMYHHDRVGJXOH-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.26
Rot. Bonds6

About 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 163956110) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID163956110
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESC=Nc1nc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)ccc1NC
InChIInChI=1S/C28H26F3N7O2/c1-32-22-9-10-24(34-25(22)33-2)37-11-13-38(14-12-37)27(40)20-15-17(7-8-21(20)28(29,30)31)16-23-18-5-3-4-6-19(18)26(39)36-35-23/h3-10,15,32H,2,11-14,16H2,1H3,(H,36,39)
InChIKeySDMYHHDRVGJXOH-UHFFFAOYSA-N
XLogP4.26
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110
6-(5,8-difluoro-4-methyl-1-oxophthalazin-2-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
CID 56589598
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
2-Phenyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3353614
N3-(6-acetamidopyridin-3-yl)-4-methyl-N1-(3-(trifluoromethyl)phenyl)isophthalamide
CID 44560588
3-((6-acetamidopyridin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 54584314
N-[6-(dimethylamino)-3-pyridinyl]-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
CID 57927125

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (CID 163956110) is 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is C=Nc1nc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)ccc1NC.
What is the InChIKey of 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is SDMYHHDRVGJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-32-22-9-10-24(34-25(22)33-2)37-11-13-38(14-12-37)27(40)20-15-17(7-8-21(20)28(29,30)31)16-23-18-5-3-4-6-19(18)26(39)36-35-23/h3-10,15,32H,2,11-14,16H2,1H3,(H,36,39).
What are the key properties of 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 549.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 163956110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).