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

C21H24F3N7O2 — CID 170788526

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCc1c[nH]c2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C21H24F3N7O2/c1-12-9-25-18-17(12)28-16(10-26-18)31-6-4-14(5-7-31)30(3)20(33)27-15-8-13(21(22,23)24)11-29(2)19(15)32/h8-11,14H,4-7H2,1-3H3,(H,25,26)(H,27,33)
InChIKeyWCRAUCYLPNRSGA-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.12
Rot. Bonds3

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (PubChem CID 170788526) 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-[1-(7-methyl-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-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
PubChem CID170788526
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCc1c[nH]c2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C21H24F3N7O2/c1-12-9-25-18-17(12)28-16(10-26-18)31-6-4-14(5-7-31)30(3)20(33)27-15-8-13(21(22,23)24)11-29(2)19(15)32/h8-11,14H,4-7H2,1-3H3,(H,25,26)(H,27,33)
InChIKeyWCRAUCYLPNRSGA-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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-[1-(7-methyl-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-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (CID 170788526) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-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-[1-(7-methyl-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-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is Cc1c[nH]c2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The InChIKey is WCRAUCYLPNRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-12-9-25-18-17(12)28-16(10-26-18)31-6-4-14(5-7-31)30(3)20(33)27-15-8-13(21(22,23)24)11-29(2)19(15)32/h8-11,14H,4-7H2,1-3H3,(H,25,26)(H,27,33).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea has a molecular weight of 463.46 g/mol, XLogP of 3.12, 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-[1-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).