1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea

C42H42F3N11O7S2 — CID 139451889

IUPAC1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
SMILESCc1cnc(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)nc1.O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H25N7O3S.C20H17F3N4O4S/c1-17-13-24-21(25-14-17)28-9-11-29(12-10-28)33(31,32)20-6-4-19(5-7-20)27-22(30)26-16-18-3-2-8-23-15-18;21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h2-8,13-15H,9-12,16H2,1H3,(H2,26,27,30);1-12,27H,13H2,(H2,25,26,28)
InChIKeyKFQVCROGDBGLMY-UHFFFAOYSA-N
MW934.00 g/mol
LogP6.12
Rot. Bonds13

About 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea

1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea (PubChem CID 139451889) has the molecular formula C42H42F3N11O7S2 and a molecular weight of 934.00 g/mol. Its IUPAC name is 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
PubChem CID139451889
Molecular FormulaC42H42F3N11O7S2
Molecular Weight934.00 g/mol
Exact Mass933.27
IUPAC Name1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
SMILESCc1cnc(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)nc1.O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H25N7O3S.C20H17F3N4O4S/c1-17-13-24-21(25-14-17)28-9-11-29(12-10-28)33(31,32)20-6-4-19(5-7-20)27-22(30)26-16-18-3-2-8-23-15-18;21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h2-8,13-15H,9-12,16H2,1H3,(H2,26,27,30);1-12,27H,13H2,(H2,25,26,28)
InChIKeyKFQVCROGDBGLMY-UHFFFAOYSA-N
XLogP6.12
TPSA229.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.00
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The IUPAC name of 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea (CID 139451889) is 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The canonical SMILES for 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea is Cc1cnc(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)nc1.O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The InChIKey is KFQVCROGDBGLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S.C20H17F3N4O4S/c1-17-13-24-21(25-14-17)28-9-11-29(12-10-28)33(31,32)20-6-4-19(5-7-20)27-22(30)26-16-18-3-2-8-23-15-18;21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h2-8,13-15H,9-12,16H2,1H3,(H2,26,27,30);1-12,27H,13H2,(H2,25,26,28).
What are the key properties of 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea has a molecular weight of 934.00 g/mol, XLogP of 6.12, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 139451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).