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

C25H28F3N7O3 — CID 170788312

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CC=C(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-33-14-16(25(26,27)28)11-18(23(33)36)32-24(37)34(2)17-5-3-15(4-6-17)19-12-29-22-21(31-19)20(13-30-22)35-7-9-38-10-8-35/h3,11-14,17H,4-10H2,1-2H3,(H,29,30)(H,32,37)/t17-/m1/s1
InChIKeyOUXONONYFOXMMY-QGZVFWFLSA-N
MW531.54 g/mol
LogP3.61
Rot. Bonds4

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea (PubChem CID 170788312) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
PubChem CID170788312
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CC=C(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-33-14-16(25(26,27)28)11-18(23(33)36)32-24(37)34(2)17-5-3-15(4-6-17)19-12-29-22-21(31-19)20(13-30-22)35-7-9-38-10-8-35/h3,11-14,17H,4-10H2,1-2H3,(H,29,30)(H,32,37)/t17-/m1/s1
InChIKeyOUXONONYFOXMMY-QGZVFWFLSA-N
XLogP3.61
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea (CID 170788312) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CC=C(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The InChIKey is OUXONONYFOXMMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-33-14-16(25(26,27)28)11-18(23(33)36)32-24(37)34(2)17-5-3-15(4-6-17)19-12-29-22-21(31-19)20(13-30-22)35-7-9-38-10-8-35/h3,11-14,17H,4-10H2,1-2H3,(H,29,30)(H,32,37)/t17-/m1/s1.
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea has a molecular weight of 531.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea is sourced from PubChem (CID 170788312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).