1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea

C18H27F3N6O2 — CID 142680620

IUPAC1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea
SMILESCC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)nn1
InChIInChI=1S/C18H27F3N6O2/c1-13(2)6-8-22-17(29)23-14-3-4-15(25-24-14)26-9-11-27(12-10-26)16(28)5-7-18(19,20)21/h3-4,13H,5-12H2,1-2H3,(H2,22,23,24,29)
InChIKeyNGBNXBJYIASUBE-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.64
Rot. Bonds7

About 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea

1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea (PubChem CID 142680620) has the molecular formula C18H27F3N6O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea
PubChem CID142680620
Molecular FormulaC18H27F3N6O2
Molecular Weight416.45 g/mol
Exact Mass416.21
IUPAC Name1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea
SMILESCC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)nn1
InChIInChI=1S/C18H27F3N6O2/c1-13(2)6-8-22-17(29)23-14-3-4-15(25-24-14)26-9-11-27(12-10-26)16(28)5-7-18(19,20)21/h3-4,13H,5-12H2,1-2H3,(H2,22,23,24,29)
InChIKeyNGBNXBJYIASUBE-UHFFFAOYSA-N
XLogP2.64
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea (CID 142680620) is 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea is CC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)nn1.
What is the InChIKey of 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea?
The InChIKey is NGBNXBJYIASUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6O2/c1-13(2)6-8-22-17(29)23-14-3-4-15(25-24-14)26-9-11-27(12-10-26)16(28)5-7-18(19,20)21/h3-4,13H,5-12H2,1-2H3,(H2,22,23,24,29).
What are the key properties of 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea?
1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea has a molecular weight of 416.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[6-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyridazin-3-yl]urea is sourced from PubChem (CID 142680620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).