6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

C24H24F3N5O5 — CID 175375118

IUPAC6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCC(=O)N1CC[C@H](Oc2ccc3c(=O)n(C)nc(NC(C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3c2)C1
InChIInChI=1S/C24H24F3N5O5/c1-13(15-8-16(24(25,26)27)10-17(9-15)32(35)36)28-22-21-11-18(4-5-20(21)23(34)30(3)29-22)37-19-6-7-31(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12H2,1-3H3,(H,28,29)/t13?,19-/m0/s1
InChIKeyAMCFTPGKFRYTLC-YFKXAPIDSA-N
MW519.48 g/mol
LogP4.03
Rot. Bonds6

About 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (PubChem CID 175375118) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.

Molecular Properties

Compound Name6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
PubChem CID175375118
Molecular FormulaC24H24F3N5O5
Molecular Weight519.48 g/mol
Exact Mass519.17
IUPAC Name6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCC(=O)N1CC[C@H](Oc2ccc3c(=O)n(C)nc(NC(C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3c2)C1
InChIInChI=1S/C24H24F3N5O5/c1-13(15-8-16(24(25,26)27)10-17(9-15)32(35)36)28-22-21-11-18(4-5-20(21)23(34)30(3)29-22)37-19-6-7-31(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12H2,1-3H3,(H,28,29)/t13?,19-/m0/s1
InChIKeyAMCFTPGKFRYTLC-YFKXAPIDSA-N
XLogP4.03
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
CID 175266213
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266203
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
CID 175455578
2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
CID 175986014
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591
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-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
CID 176752256
4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175498908
[2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687528

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The IUPAC name of 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (CID 175375118) is 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.
What is the SMILES notation for 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The canonical SMILES for 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is CC(=O)N1CC[C@H](Oc2ccc3c(=O)n(C)nc(NC(C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3c2)C1.
What is the InChIKey of 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The InChIKey is AMCFTPGKFRYTLC-YFKXAPIDSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-13(15-8-16(24(25,26)27)10-17(9-15)32(35)36)28-22-21-11-18(4-5-20(21)23(34)30(3)29-22)37-19-6-7-31(12-19)14(2)33/h4-5,8-11,13,19H,6-7,12H2,1-3H3,(H,28,29)/t13?,19-/m0/s1.
What are the key properties of 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one has a molecular weight of 519.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is sourced from PubChem (CID 175375118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).