1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

C19H20F3N7O3 — CID 172625067

IUPAC1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)no1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C19H20F3N7O3/c1-26-3-4-29-15(26)12(8-23-29)16(30)28-9-18(10-28)6-11(7-18)27(2)17(31)24-14-5-13(25-32-14)19(20,21)22/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,24,31)
InChIKeyGDLYIYFLWNWBAE-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.45
Rot. Bonds3

About 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (PubChem CID 172625067) has the molecular formula C19H20F3N7O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
PubChem CID172625067
Molecular FormulaC19H20F3N7O3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)no1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C19H20F3N7O3/c1-26-3-4-29-15(26)12(8-23-29)16(30)28-9-18(10-28)6-11(7-18)27(2)17(31)24-14-5-13(25-32-14)19(20,21)22/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,24,31)
InChIKeyGDLYIYFLWNWBAE-UHFFFAOYSA-N
XLogP2.45
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The IUPAC name of 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (CID 172625067) is 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.
What is the SMILES notation for 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The canonical SMILES for 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)no1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2.
What is the InChIKey of 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The InChIKey is GDLYIYFLWNWBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3/c1-26-3-4-29-15(26)12(8-23-29)16(30)28-9-18(10-28)6-11(7-18)27(2)17(31)24-14-5-13(25-32-14)19(20,21)22/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,24,31).
What are the key properties of 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea has a molecular weight of 451.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 172625067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).