6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one

C24H26F3N5O3 — CID 175266213

IUPAC6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
SMILESCC(=O)N1CCC(Oc2ccc3c(=O)n(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)C1
InChIInChI=1S/C24H26F3N5O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-21-11-18(4-5-20(21)23(34)31(3)30-22)35-19-6-7-32(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12,28H2,1-3H3,(H,29,30)/t13-,19?/m1/s1
InChIKeyGTOQCEZULLJZKM-BSOCMFCZSA-N
MW489.50 g/mol
LogP3.71
Rot. Bonds5

About 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one

6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one (PubChem CID 175266213) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
PubChem CID175266213
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
SMILESCC(=O)N1CCC(Oc2ccc3c(=O)n(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)C1
InChIInChI=1S/C24H26F3N5O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-21-11-18(4-5-20(21)23(34)31(3)30-22)35-19-6-7-32(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12,28H2,1-3H3,(H,29,30)/t13-,19?/m1/s1
InChIKeyGTOQCEZULLJZKM-BSOCMFCZSA-N
XLogP3.71
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175375118
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175762869
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175455337
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266203
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
CID 167090375
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 164872852
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
CID 172782325
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162516045

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one (CID 175266213) is 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one is CC(=O)N1CCC(Oc2ccc3c(=O)n(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)C1.
What is the InChIKey of 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one?
The InChIKey is GTOQCEZULLJZKM-BSOCMFCZSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-21-11-18(4-5-20(21)23(34)31(3)30-22)35-19-6-7-32(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12,28H2,1-3H3,(H,29,30)/t13-,19?/m1/s1.
What are the key properties of 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one?
6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one has a molecular weight of 489.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 175266213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).