1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea

C21H26F2N6O2 — CID 11475977

IUPAC1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nn1
InChIInChI=1S/C21H26F2N6O2/c1-14(2)8-9-24-21(31)25-17-6-7-18(27-26-17)28-10-12-29(13-11-28)20(30)19-15(22)4-3-5-16(19)23/h3-7,14H,8-13H2,1-2H3,(H2,24,25,26,31)
InChIKeyHHOUJILDLXWSRC-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.88
Rot. Bonds6

About 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea (PubChem CID 11475977) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea
PubChem CID11475977
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nn1
InChIInChI=1S/C21H26F2N6O2/c1-14(2)8-9-24-21(31)25-17-6-7-18(27-26-17)28-10-12-29(13-11-28)20(30)19-15(22)4-3-5-16(19)23/h3-7,14H,8-13H2,1-2H3,(H2,24,25,26,31)
InChIKeyHHOUJILDLXWSRC-UHFFFAOYSA-N
XLogP2.88
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea (CID 11475977) is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1ccc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nn1.
What is the InChIKey of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea?
The InChIKey is HHOUJILDLXWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-14(2)8-9-24-21(31)25-17-6-7-18(27-26-17)28-10-12-29(13-11-28)20(30)19-15(22)4-3-5-16(19)23/h3-7,14H,8-13H2,1-2H3,(H2,24,25,26,31).
What are the key properties of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea?
1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea has a molecular weight of 432.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridazin-3-yl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 11475977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).