1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H23F3N6O2 — CID 43992983

IUPAC1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)nn2)CC1
InChIInChI=1S/C23H23F3N6O2/c1-31-12-14-32(15-13-31)21-11-10-20(29-30-21)16-2-4-17(5-3-16)27-22(33)28-18-6-8-19(9-7-18)34-23(24,25)26/h2-11H,12-15H2,1H3,(H2,27,28,33)
InChIKeyXGIPPAGIBNRMQX-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 43992983) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID43992983
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)nn2)CC1
InChIInChI=1S/C23H23F3N6O2/c1-31-12-14-32(15-13-31)21-11-10-20(29-30-21)16-2-4-17(5-3-16)27-22(33)28-18-6-8-19(9-7-18)34-23(24,25)26/h2-11H,12-15H2,1H3,(H2,27,28,33)
InChIKeyXGIPPAGIBNRMQX-UHFFFAOYSA-N
XLogP4.44
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 43992983) is 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is XGIPPAGIBNRMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-31-12-14-32(15-13-31)21-11-10-20(29-30-21)16-2-4-17(5-3-16)27-22(33)28-18-6-8-19(9-7-18)34-23(24,25)26/h2-11H,12-15H2,1H3,(H2,27,28,33).
What are the key properties of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 472.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 43992983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).