1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

C19H18F3N7O2 — CID 122289048

IUPAC1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N7O2/c20-19(21,22)31-15-3-1-13(2-4-15)27-18(30)25-12-11-24-16-5-6-17(29-28-16)26-14-7-9-23-10-8-14/h1-10H,11-12H2,(H,24,28)(H,23,26,29)(H2,25,27,30)
InChIKeyVHBUAHZKTIYDGC-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.75
Rot. Bonds8

About 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122289048) has the molecular formula C19H18F3N7O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122289048
Molecular FormulaC19H18F3N7O2
Molecular Weight433.39 g/mol
Exact Mass433.15
IUPAC Name1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N7O2/c20-19(21,22)31-15-3-1-13(2-4-15)27-18(30)25-12-11-24-16-5-6-17(29-28-16)26-14-7-9-23-10-8-14/h1-10H,11-12H2,(H,24,28)(H,23,26,29)(H2,25,27,30)
InChIKeyVHBUAHZKTIYDGC-UHFFFAOYSA-N
XLogP3.75
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120
1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065114
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065102
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42111935
1-(2-methoxyphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111951
4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
2-(4-fluorophenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121065151
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857
4-iodo-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121065155
4-chloro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700446

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122289048) is 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is VHBUAHZKTIYDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O2/c20-19(21,22)31-15-3-1-13(2-4-15)27-18(30)25-12-11-24-16-5-6-17(29-28-16)26-14-7-9-23-10-8-14/h1-10H,11-12H2,(H,24,28)(H,23,26,29)(H2,25,27,30).
What are the key properties of 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 433.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122289048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).