1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H25F4N7O3S — CID 11606919

IUPAC1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C28H25F4N7O3S/c29-23-10-9-19(28(30,31)32)13-24(23)38-27(40)35-15-17-5-7-18(8-6-17)22-16-34-26-37-20-3-1-4-21(14-20)43(41,42)36-12-2-11-33-25(22)39-26/h1,3-10,13-14,16,36H,2,11-12,15H2,(H2,35,38,40)(H2,33,34,37,39)
InChIKeySYZVSQMYAMCKIB-UHFFFAOYSA-N
MW615.61 g/mol
LogP5.46
Rot. Bonds4

About 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11606919) has the molecular formula C28H25F4N7O3S and a molecular weight of 615.61 g/mol. Its IUPAC name is 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11606919
Molecular FormulaC28H25F4N7O3S
Molecular Weight615.61 g/mol
Exact Mass615.17
IUPAC Name1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C28H25F4N7O3S/c29-23-10-9-19(28(30,31)32)13-24(23)38-27(40)35-15-17-5-7-18(8-6-17)22-16-34-26-37-20-3-1-4-21(14-20)43(41,42)36-12-2-11-33-25(22)39-26/h1,3-10,13-14,16,36H,2,11-12,15H2,(H2,35,38,40)(H2,33,34,37,39)
InChIKeySYZVSQMYAMCKIB-UHFFFAOYSA-N
XLogP5.46
TPSA137.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
Urea deriv. 18
CID 5329824
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
Urea deriv. 17
CID 5329823
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
1-Methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71449587
1-Methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453205
1-Methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453206
1-[4-[4-[2-[3-(Diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71454944

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11606919) is 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(NCc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SYZVSQMYAMCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O3S/c29-23-10-9-19(28(30,31)32)13-24(23)38-27(40)35-15-17-5-7-18(8-6-17)22-16-34-26-37-20-3-1-4-21(14-20)43(41,42)36-12-2-11-33-25(22)39-26/h1,3-10,13-14,16,36H,2,11-12,15H2,(H2,35,38,40)(H2,33,34,37,39).
What are the key properties of 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 615.61 g/mol, XLogP of 5.46, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).