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

C20H21F3N8O2 — CID 171902452

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]ncc3n1)C2
InChIInChI=1S/C20H21F3N8O2/c1-29-8-11(20(21,22)23)3-13(17(29)32)27-18(33)30(2)12-4-19(5-12)9-31(10-19)15-7-24-16-14(26-15)6-25-28-16/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,27,33)(H,24,25,28)
InChIKeyMSPCWGBAEKVSCE-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.20
Rot. Bonds3

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 171902452) has the molecular formula C20H21F3N8O2 and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID171902452
Molecular FormulaC20H21F3N8O2
Molecular Weight462.44 g/mol
Exact Mass462.17
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]ncc3n1)C2
InChIInChI=1S/C20H21F3N8O2/c1-29-8-11(20(21,22)23)3-13(17(29)32)27-18(33)30(2)12-4-19(5-12)9-31(10-19)15-7-24-16-14(26-15)6-25-28-16/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,27,33)(H,24,25,28)
InChIKeyMSPCWGBAEKVSCE-UHFFFAOYSA-N
XLogP2.20
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]pyrazin-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]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 171902452) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]pyrazin-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]pyrazin-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]ncc3n1)C2.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is MSPCWGBAEKVSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2/c1-29-8-11(20(21,22)23)3-13(17(29)32)27-18(33)30(2)12-4-19(5-12)9-31(10-19)15-7-24-16-14(26-15)6-25-28-16/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,27,33)(H,24,25,28).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-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]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 462.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 171902452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).