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

C21H24F3N7O2 — CID 170788333

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1(C)CCN(c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C21H24F3N7O2/c1-20(5-8-31(9-6-20)16-11-26-17-14(27-16)4-7-25-17)30(3)19(33)28-15-10-13(21(22,23)24)12-29(2)18(15)32/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,25,26)(H,28,33)
InChIKeyUXKHLDPAYGRRHV-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.20
Rot. Bonds3

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (PubChem CID 170788333) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
PubChem CID170788333
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1(C)CCN(c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C21H24F3N7O2/c1-20(5-8-31(9-6-20)16-11-26-17-14(27-16)4-7-25-17)30(3)19(33)28-15-10-13(21(22,23)24)12-29(2)18(15)32/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,25,26)(H,28,33)
InChIKeyUXKHLDPAYGRRHV-UHFFFAOYSA-N
XLogP3.20
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (CID 170788333) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1(C)CCN(c2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The InChIKey is UXKHLDPAYGRRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-20(5-8-31(9-6-20)16-11-26-17-14(27-16)4-7-25-17)30(3)19(33)28-15-10-13(21(22,23)24)12-29(2)18(15)32/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,25,26)(H,28,33).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea has a molecular weight of 463.46 g/mol, XLogP of 3.20, 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-[4-methyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).