1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea

C25H21F4N7O3S — CID 5329826

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H21F4N7O3S/c1-36(22-12-13-31-23(35-22)32-16-5-9-19(10-6-16)40(30,38)39)18-7-3-17(4-8-18)33-24(37)34-21-14-15(25(27,28)29)2-11-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyYJFKREHADGLMHG-UHFFFAOYSA-N
MW575.55 g/mol
LogP5.44
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329826) has the molecular formula C25H21F4N7O3S and a molecular weight of 575.55 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329826
Molecular FormulaC25H21F4N7O3S
Molecular Weight575.55 g/mol
Exact Mass575.14
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H21F4N7O3S/c1-36(22-12-13-31-23(35-22)32-16-5-9-19(10-6-16)40(30,38)39)18-7-3-17(4-8-18)33-24(37)34-21-14-15(25(27,28)29)2-11-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyYJFKREHADGLMHG-UHFFFAOYSA-N
XLogP5.44
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Urea isostere 1
CID 5329816
Urea deriv. 19
CID 5329825
Urea deriv. 30
CID 5329836
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Urea isostere 11
CID 5329817
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea isostere 16
CID 5329822
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 5329826) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is YJFKREHADGLMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O3S/c1-36(22-12-13-31-23(35-22)32-16-5-9-19(10-6-16)40(30,38)39)18-7-3-17(4-8-18)33-24(37)34-21-14-15(25(27,28)29)2-11-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 575.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).