1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C17H16F3N7O — CID 123136774

IUPAC1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)11-2-1-3-12(8-11)22-16(28)23-13-6-7-26(9-13)15-5-4-14-24-21-10-27(14)25-15/h1-5,8,10,13H,6-7,9H2,(H2,22,23,28)
InChIKeyQRHAQVXPRQBAPR-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.54
Rot. Bonds3

About 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123136774) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123136774
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)11-2-1-3-12(8-11)22-16(28)23-13-6-7-26(9-13)15-5-4-14-24-21-10-27(14)25-15/h1-5,8,10,13H,6-7,9H2,(H2,22,23,28)
InChIKeyQRHAQVXPRQBAPR-UHFFFAOYSA-N
XLogP2.54
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123136774) is 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1.
What is the InChIKey of 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QRHAQVXPRQBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c18-17(19,20)11-2-1-3-12(8-11)22-16(28)23-13-6-7-26(9-13)15-5-4-14-24-21-10-27(14)25-15/h1-5,8,10,13H,6-7,9H2,(H2,22,23,28).
What are the key properties of 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 391.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123136774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).