1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C16H17ClF3N7O — CID 156772613

IUPAC1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)nn2C)cnn2cc(Cl)nc12
InChIInChI=1S/C16H17ClF3N7O/c1-4-8(2)13-9(6-21-27-7-11(17)23-14(13)27)22-15(28)24-12-5-10(16(18,19)20)25-26(12)3/h5-8H,4H2,1-3H3,(H2,22,24,28)
InChIKeyYGXHUJBVJCNDIQ-UHFFFAOYSA-N
MW415.81 g/mol
LogP4.29
Rot. Bonds4

About 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 156772613) has the molecular formula C16H17ClF3N7O and a molecular weight of 415.81 g/mol. Its IUPAC name is 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID156772613
Molecular FormulaC16H17ClF3N7O
Molecular Weight415.81 g/mol
Exact Mass415.11
IUPAC Name1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)nn2C)cnn2cc(Cl)nc12
InChIInChI=1S/C16H17ClF3N7O/c1-4-8(2)13-9(6-21-27-7-11(17)23-14(13)27)22-15(28)24-12-5-10(16(18,19)20)25-26(12)3/h5-8H,4H2,1-3H3,(H2,22,24,28)
InChIKeyYGXHUJBVJCNDIQ-UHFFFAOYSA-N
XLogP4.29
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 156772613) is 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is CCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)nn2C)cnn2cc(Cl)nc12.
What is the InChIKey of 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is YGXHUJBVJCNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N7O/c1-4-8(2)13-9(6-21-27-7-11(17)23-14(13)27)22-15(28)24-12-5-10(16(18,19)20)25-26(12)3/h5-8H,4H2,1-3H3,(H2,22,24,28).
What are the key properties of 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 415.81 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-butan-2-yl-2-chloroimidazo[1,2-b]pyridazin-7-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 156772613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).