1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C23H26F3N7O2 — CID 170788710

IUPAC1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]c(C4CC4)cc3n2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-31-12-14(23(24,25)26)9-18(21(31)34)30-22(35)32(2)15-5-7-33(8-6-15)19-11-27-20-17(28-19)10-16(29-20)13-3-4-13/h9-13,15H,3-8H2,1-2H3,(H,27,29)(H,30,35)
InChIKeyQNPFXMHYBRUDJT-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788710) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788710
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]c(C4CC4)cc3n2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-31-12-14(23(24,25)26)9-18(21(31)34)30-22(35)32(2)15-5-7-33(8-6-15)19-11-27-20-17(28-19)10-16(29-20)13-3-4-13/h9-13,15H,3-8H2,1-2H3,(H,27,29)(H,30,35)
InChIKeyQNPFXMHYBRUDJT-UHFFFAOYSA-N
XLogP3.69
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788710) is 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]c(C4CC4)cc3n2)CC1.
What is the InChIKey of 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is QNPFXMHYBRUDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-31-12-14(23(24,25)26)9-18(21(31)34)30-22(35)32(2)15-5-7-33(8-6-15)19-11-27-20-17(28-19)10-16(29-20)13-3-4-13/h9-13,15H,3-8H2,1-2H3,(H,27,29)(H,30,35).
What are the key properties of 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 489.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).