1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H20F3N7O — CID 42111656

IUPAC1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccnc(Nc2ccc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C20H20F3N7O/c1-13-7-8-24-18(11-13)28-17-6-5-16(29-30-17)25-9-10-26-19(31)27-15-4-2-3-14(12-15)20(21,22)23/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,24,28,30)(H2,26,27,31)
InChIKeyHKLFKIZRNMMEFU-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42111656) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42111656
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccnc(Nc2ccc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C20H20F3N7O/c1-13-7-8-24-18(11-13)28-17-6-5-16(29-30-17)25-9-10-26-19(31)27-15-4-2-3-14(12-15)20(21,22)23/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,24,28,30)(H2,26,27,31)
InChIKeyHKLFKIZRNMMEFU-UHFFFAOYSA-N
XLogP4.18
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
1-(3-chloro-4-fluorophenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
CID 42111663
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064497
2-chloro-6-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 42111635
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121064588
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]pyridine-2-carboxamide
CID 122288531
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122315627
2,4-dimethyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064501
1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 30868250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42111656) is 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccnc(Nc2ccc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HKLFKIZRNMMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-13-7-8-24-18(11-13)28-17-6-5-16(29-30-17)25-9-10-26-19(31)27-15-4-2-3-14(12-15)20(21,22)23/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,24,28,30)(H2,26,27,31).
What are the key properties of 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 431.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42111656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).