2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one

C26H26BrFN6O2 — CID 143772266

IUPAC2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)c(=O)c1C
InChIInChI=1S/C26H26BrFN6O2/c1-16-17(2)30-34(25(16)35)31-24-13-19(22-8-5-20(27)14-23(22)29-24)15-32-9-11-33(12-10-32)26(36)18-3-6-21(28)7-4-18/h3-8,13-14,30H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyOXUPAYRQWUXPSB-UHFFFAOYSA-N
MW553.44 g/mol
LogP4.08
Rot. Bonds5

About 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one

2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one (PubChem CID 143772266) has the molecular formula C26H26BrFN6O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one
PubChem CID143772266
Molecular FormulaC26H26BrFN6O2
Molecular Weight553.44 g/mol
Exact Mass552.13
IUPAC Name2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)c(=O)c1C
InChIInChI=1S/C26H26BrFN6O2/c1-16-17(2)30-34(25(16)35)31-24-13-19(22-8-5-20(27)14-23(22)29-24)15-32-9-11-33(12-10-32)26(36)18-3-6-21(28)7-4-18/h3-8,13-14,30H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyOXUPAYRQWUXPSB-UHFFFAOYSA-N
XLogP4.08
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one (CID 143772266) is 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(Nc2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccc(Br)cc3n2)c(=O)c1C.
What is the InChIKey of 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is OXUPAYRQWUXPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O2/c1-16-17(2)30-34(25(16)35)31-24-13-19(22-8-5-20(27)14-23(22)29-24)15-32-9-11-33(12-10-32)26(36)18-3-6-21(28)7-4-18/h3-8,13-14,30H,9-12,15H2,1-2H3,(H,29,31).
What are the key properties of 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one?
2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 553.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-bromo-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-4,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 143772266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).