1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea

C21H22F3N7O2 — CID 171902450

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CC2(C1)CN(c1cnc3[nH]ncc3c1)C2
InChIInChI=1S/C21H22F3N7O2/c1-29-9-13(21(22,23)24)4-16(18(29)32)27-19(33)30(2)15-5-20(6-15)10-31(11-20)14-3-12-7-26-28-17(12)25-8-14/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,33)(H,25,26,28)
InChIKeyCZIFDBYXAAXVCE-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.81
Rot. Bonds3

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 171902450) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID171902450
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CC2(C1)CN(c1cnc3[nH]ncc3c1)C2
InChIInChI=1S/C21H22F3N7O2/c1-29-9-13(21(22,23)24)4-16(18(29)32)27-19(33)30(2)15-5-20(6-15)10-31(11-20)14-3-12-7-26-28-17(12)25-8-14/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,33)(H,25,26,28)
InChIKeyCZIFDBYXAAXVCE-UHFFFAOYSA-N
XLogP2.81
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 171902450) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CC2(C1)CN(c1cnc3[nH]ncc3c1)C2.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is CZIFDBYXAAXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-29-9-13(21(22,23)24)4-16(18(29)32)27-19(33)30(2)15-5-20(6-15)10-31(11-20)14-3-12-7-26-28-17(12)25-8-14/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,33)(H,25,26,28).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 461.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 171902450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).