3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C30H34FN5O3 — CID 46230373

IUPAC3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Nc5ccccc5)CCCC4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)19-22-10-11-25(31)24(18-22)28(38)35-14-16-36(17-15-35)29(39)30(12-6-7-13-30)32-23-8-4-3-5-9-23/h3-5,8-11,18,32H,6-7,12-17,19H2,1-2H3,(H,34,37)
InChIKeyJBRLKAQINFPJGH-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.83
Rot. Bonds6

About 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 46230373) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID46230373
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Nc5ccccc5)CCCC4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)19-22-10-11-25(31)24(18-22)28(38)35-14-16-36(17-15-35)29(39)30(12-6-7-13-30)32-23-8-4-3-5-9-23/h3-5,8-11,18,32H,6-7,12-17,19H2,1-2H3,(H,34,37)
InChIKeyJBRLKAQINFPJGH-UHFFFAOYSA-N
XLogP3.83
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 46230373) is 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Nc5ccccc5)CCCC4)CC3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is JBRLKAQINFPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)19-22-10-11-25(31)24(18-22)28(38)35-14-16-36(17-15-35)29(39)30(12-6-7-13-30)32-23-8-4-3-5-9-23/h3-5,8-11,18,32H,6-7,12-17,19H2,1-2H3,(H,34,37).
What are the key properties of 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 531.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(1-anilinocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 46230373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).