2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C22H27F3N6O3 — CID 170788790

IUPAC2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNC(=O)Nc1cc(C(F)(F)F)cn(C)c1=O.COc1c[nH]c2ncc(C3CCCCC3)nc12
InChIInChI=1S/C13H17N3O.C9H10F3N3O2/c1-17-11-8-15-13-12(11)16-10(7-14-13)9-5-3-2-4-6-9;1-13-8(17)14-6-3-5(9(10,11)12)4-15(2)7(6)16/h7-9H,2-6H2,1H3,(H,14,15);3-4H,1-2H3,(H2,13,14,17)
InChIKeyCLKIQXLCDKWNPH-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.17
Rot. Bonds3

About 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788790) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788790
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNC(=O)Nc1cc(C(F)(F)F)cn(C)c1=O.COc1c[nH]c2ncc(C3CCCCC3)nc12
InChIInChI=1S/C13H17N3O.C9H10F3N3O2/c1-17-11-8-15-13-12(11)16-10(7-14-13)9-5-3-2-4-6-9;1-13-8(17)14-6-3-5(9(10,11)12)4-15(2)7(6)16/h7-9H,2-6H2,1H3,(H,14,15);3-4H,1-2H3,(H2,13,14,17)
InChIKeyCLKIQXLCDKWNPH-UHFFFAOYSA-N
XLogP4.17
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788790) is 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CNC(=O)Nc1cc(C(F)(F)F)cn(C)c1=O.COc1c[nH]c2ncc(C3CCCCC3)nc12.
What is the InChIKey of 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is CLKIQXLCDKWNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C9H10F3N3O2/c1-17-11-8-15-13-12(11)16-10(7-14-13)9-5-3-2-4-6-9;1-13-8(17)14-6-3-5(9(10,11)12)4-15(2)7(6)16/h7-9H,2-6H2,1H3,(H,14,15);3-4H,1-2H3,(H2,13,14,17).
What are the key properties of 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 480.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-methoxy-5H-pyrrolo[2,3-b]pyrazine;1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).