1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C22H26F3N7O2 — CID 170788621

IUPAC1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C22H26F3N7O2/c1-26-17-10-28-19-18(17)29-16(9-27-19)12-4-6-14(7-5-12)32(3)21(34)30-15-8-13(22(23,24)25)11-31(2)20(15)33/h8-12,14,26H,4-7H2,1-3H3,(H,27,28)(H,30,34)
InChIKeyYEEOMXGGGAZDOQ-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.91
Rot. Bonds4

About 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788621) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788621
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C22H26F3N7O2/c1-26-17-10-28-19-18(17)29-16(9-27-19)12-4-6-14(7-5-12)32(3)21(34)30-15-8-13(22(23,24)25)11-31(2)20(15)33/h8-12,14,26H,4-7H2,1-3H3,(H,27,28)(H,30,34)
InChIKeyYEEOMXGGGAZDOQ-UHFFFAOYSA-N
XLogP3.91
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788621) is 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CNc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12.
What is the InChIKey of 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YEEOMXGGGAZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-26-17-10-28-19-18(17)29-16(9-27-19)12-4-6-14(7-5-12)32(3)21(34)30-15-8-13(22(23,24)25)11-31(2)20(15)33/h8-12,14,26H,4-7H2,1-3H3,(H,27,28)(H,30,34).
What are the key properties of 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 477.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-[7-(methylamino)-5H-pyrrolo[2,3-b]pyrazin-2-yl]cyclohexyl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).