1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H23F4N7O3S — CID 11527267

IUPAC1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H23F4N7O3S/c28-22-10-7-17(27(29,30)31)13-23(22)37-26(39)36-18-8-5-16(6-9-18)21-15-33-25-35-19-3-1-4-20(14-19)42(40,41)34-12-2-11-32-24(21)38-25/h1,3-10,13-15,34H,2,11-12H2,(H2,36,37,39)(H2,32,33,35,38)
InChIKeyKVIODTSGRPNCCR-UHFFFAOYSA-N
MW601.59 g/mol
LogP5.78
Rot. Bonds3

About 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11527267) has the molecular formula C27H23F4N7O3S and a molecular weight of 601.59 g/mol. Its IUPAC name is 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11527267
Molecular FormulaC27H23F4N7O3S
Molecular Weight601.59 g/mol
Exact Mass601.15
IUPAC Name1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H23F4N7O3S/c28-22-10-7-17(27(29,30)31)13-23(22)37-26(39)36-18-8-5-16(6-9-18)21-15-33-25-35-19-3-1-4-20(14-19)42(40,41)34-12-2-11-32-24(21)38-25/h1,3-10,13-15,34H,2,11-12H2,(H2,36,37,39)(H2,32,33,35,38)
InChIKeyKVIODTSGRPNCCR-UHFFFAOYSA-N
XLogP5.78
TPSA137.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[4-(13,13-dioxo-13lambda6-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]-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 isostere 16
CID 5329822
Urea deriv. 18
CID 5329824
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11527267) is 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KVIODTSGRPNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O3S/c28-22-10-7-17(27(29,30)31)13-23(22)37-26(39)36-18-8-5-16(6-9-18)21-15-33-25-35-19-3-1-4-20(14-19)42(40,41)34-12-2-11-32-24(21)38-25/h1,3-10,13-15,34H,2,11-12H2,(H2,36,37,39)(H2,32,33,35,38).
What are the key properties of 1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(13,13-dioxo-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 601.59 g/mol, XLogP of 5.78, 3 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-13lambda6-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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11527267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).