4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C27H30F3N7O2 — CID 138374942

IUPAC4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22/h5-6,11,13-15,17-18,21,34H,1-4,7-10,12H2,(H,32,33)(H,35,38)
InChIKeyCZTLJNOYNONOAG-UHFFFAOYSA-N
MW541.58 g/mol
LogP3.29
Rot. Bonds4

About 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374942) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374942
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22/h5-6,11,13-15,17-18,21,34H,1-4,7-10,12H2,(H,32,33)(H,35,38)
InChIKeyCZTLJNOYNONOAG-UHFFFAOYSA-N
XLogP3.29
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 138374926
4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 138374925
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 155295497
[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
CID 154005567
4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 155295520
4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131693
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
1-cyclohexyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 11340510
3-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 71780513
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
N-(2-cyclobutylethyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11294562

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374942) is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is CZTLJNOYNONOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22/h5-6,11,13-15,17-18,21,34H,1-4,7-10,12H2,(H,32,33)(H,35,38).
What are the key properties of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 541.58 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).