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

C25H21F4N7O3S — CID 5329825

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyPPTQWMQTXBVAHT-UHFFFAOYSA-N
MW575.55 g/mol
LogP5.44
Rot. Bonds7

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329825) 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-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329825
Molecular FormulaC25H21F4N7O3S
Molecular Weight575.55 g/mol
Exact Mass575.14
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyPPTQWMQTXBVAHT-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 5329825) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is PPTQWMQTXBVAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(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-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(3-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-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).