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

C20H21F4N7O2 — CID 170788711

IUPAC1-[1-(7-fluoro-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]cc(F)c3n2)CC1
InChIInChI=1S/C20H21F4N7O2/c1-29-10-11(20(22,23)24)7-14(18(29)32)27-19(33)30(2)12-3-5-31(6-4-12)15-9-26-17-16(28-15)13(21)8-25-17/h7-10,12H,3-6H2,1-2H3,(H,25,26)(H,27,33)
InChIKeyJVVKUESFAXKQOP-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.95
Rot. Bonds3

About 1-[1-(7-fluoro-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-(7-fluoro-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 170788711) has the molecular formula C20H21F4N7O2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[1-(7-fluoro-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-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788711
Molecular FormulaC20H21F4N7O2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name1-[1-(7-fluoro-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]cc(F)c3n2)CC1
InChIInChI=1S/C20H21F4N7O2/c1-29-10-11(20(22,23)24)7-14(18(29)32)27-19(33)30(2)12-3-5-31(6-4-12)15-9-26-17-16(28-15)13(21)8-25-17/h7-10,12H,3-6H2,1-2H3,(H,25,26)(H,27,33)
InChIKeyJVVKUESFAXKQOP-UHFFFAOYSA-N
XLogP2.95
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-fluoro-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-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788711) is 1-[1-(7-fluoro-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-(7-fluoro-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-(7-fluoro-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]cc(F)c3n2)CC1.
What is the InChIKey of 1-[1-(7-fluoro-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 JVVKUESFAXKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O2/c1-29-10-11(20(22,23)24)7-14(18(29)32)27-19(33)30(2)12-3-5-31(6-4-12)15-9-26-17-16(28-15)13(21)8-25-17/h7-10,12H,3-6H2,1-2H3,(H,25,26)(H,27,33).
What are the key properties of 1-[1-(7-fluoro-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-(7-fluoro-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 467.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-fluoro-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 170788711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).