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

C19H21F3N8O2 — CID 170788664

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]ncc3n2)CC1
InChIInChI=1S/C19H21F3N8O2/c1-28-10-11(19(20,21)22)7-13(17(28)31)26-18(32)29(2)12-3-5-30(6-4-12)15-9-23-16-14(25-15)8-24-27-16/h7-10,12H,3-6H2,1-2H3,(H,26,32)(H,23,24,27)
InChIKeyGBYWBLACGSTXDM-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.20
Rot. Bonds3

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea (PubChem CID 170788664) has the molecular formula C19H21F3N8O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea
PubChem CID170788664
Molecular FormulaC19H21F3N8O2
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]ncc3n2)CC1
InChIInChI=1S/C19H21F3N8O2/c1-28-10-11(19(20,21)22)7-13(17(28)31)26-18(32)29(2)12-3-5-30(6-4-12)15-9-23-16-14(25-15)8-24-27-16/h7-10,12H,3-6H2,1-2H3,(H,26,32)(H,23,24,27)
InChIKeyGBYWBLACGSTXDM-UHFFFAOYSA-N
XLogP2.20
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea (CID 170788664) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]ncc3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea?
The InChIKey is GBYWBLACGSTXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O2/c1-28-10-11(19(20,21)22)7-13(17(28)31)26-18(32)29(2)12-3-5-30(6-4-12)15-9-23-16-14(25-15)8-24-27-16/h7-10,12H,3-6H2,1-2H3,(H,26,32)(H,23,24,27).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea has a molecular weight of 450.43 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-[1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).