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

C24H29F3N8O3 — CID 170788340

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C24H29F3N8O3/c1-32-14-15(24(25,26)27)11-17(22(32)36)30-23(37)33(2)16-3-5-35(6-4-16)19-13-29-21-20(31-19)18(12-28-21)34-7-9-38-10-8-34/h11-14,16H,3-10H2,1-2H3,(H,28,29)(H,30,37)
InChIKeySCNOOENDCKBVAK-UHFFFAOYSA-N
MW534.54 g/mol
LogP2.64
Rot. Bonds4

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (PubChem CID 170788340) has the molecular formula C24H29F3N8O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
PubChem CID170788340
Molecular FormulaC24H29F3N8O3
Molecular Weight534.54 g/mol
Exact Mass534.23
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C24H29F3N8O3/c1-32-14-15(24(25,26)27)11-17(22(32)36)30-23(37)33(2)16-3-5-35(6-4-16)19-13-29-21-20(31-19)18(12-28-21)34-7-9-38-10-8-34/h11-14,16H,3-10H2,1-2H3,(H,28,29)(H,30,37)
InChIKeySCNOOENDCKBVAK-UHFFFAOYSA-N
XLogP2.64
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-morpholin-4-yl-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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (CID 170788340) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The InChIKey is SCNOOENDCKBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O3/c1-32-14-15(24(25,26)27)11-17(22(32)36)30-23(37)33(2)16-3-5-35(6-4-16)19-13-29-21-20(31-19)18(12-28-21)34-7-9-38-10-8-34/h11-14,16H,3-10H2,1-2H3,(H,28,29)(H,30,37).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(7-morpholin-4-yl-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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea has a molecular weight of 534.54 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).