1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

C27H25BrFN5O3 — CID 25103013

IUPAC1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H25BrFN5O3/c1-16-17(2)26(36)34(25(16)35)31-24-13-19(22-8-5-20(28)14-23(22)30-24)15-32-9-11-33(12-10-32)27(37)18-3-6-21(29)7-4-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31)
InChIKeyDDTXVYLSIBMLBS-UHFFFAOYSA-N
MW566.43 g/mol
LogP4.13
Rot. Bonds5

About 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 25103013) has the molecular formula C27H25BrFN5O3 and a molecular weight of 566.43 g/mol. Its IUPAC name is 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID25103013
Molecular FormulaC27H25BrFN5O3
Molecular Weight566.43 g/mol
Exact Mass565.11
IUPAC Name1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H25BrFN5O3/c1-16-17(2)26(36)34(25(16)35)31-24-13-19(22-8-5-20(28)14-23(22)30-24)15-32-9-11-33(12-10-32)27(37)18-3-6-21(29)7-4-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31)
InChIKeyDDTXVYLSIBMLBS-UHFFFAOYSA-N
XLogP4.13
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 25103013) is 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)C1=O.
What is the InChIKey of 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is DDTXVYLSIBMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O3/c1-16-17(2)26(36)34(25(16)35)31-24-13-19(22-8-5-20(28)14-23(22)30-24)15-32-9-11-33(12-10-32)27(37)18-3-6-21(29)7-4-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31).
What are the key properties of 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 566.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 25103013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).