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GPYWESCRKLXARA-UHFFFAOYSA-N

C25H22F3N7O3S — CID 10289716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyGPYWESCRKLXARA-UHFFFAOYSA-N
MW557.56 g/mol
LogP5.30
Rot. Bonds7

About GPYWESCRKLXARA-UHFFFAOYSA-N

GPYWESCRKLXARA-UHFFFAOYSA-N (PubChem CID 10289716) has the molecular formula C25H22F3N7O3S and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound NameGPYWESCRKLXARA-UHFFFAOYSA-N
PubChem CID10289716
Molecular FormulaC25H22F3N7O3S
Molecular Weight557.56 g/mol
Exact Mass557.15
IUPAC Name1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyGPYWESCRKLXARA-UHFFFAOYSA-N
XLogP5.30
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of GPYWESCRKLXARA-UHFFFAOYSA-N?
The IUPAC name of GPYWESCRKLXARA-UHFFFAOYSA-N (CID 10289716) is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for GPYWESCRKLXARA-UHFFFAOYSA-N?
The canonical SMILES for GPYWESCRKLXARA-UHFFFAOYSA-N is CN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of GPYWESCRKLXARA-UHFFFAOYSA-N?
The InChIKey is GPYWESCRKLXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36).
What are the key properties of GPYWESCRKLXARA-UHFFFAOYSA-N?
GPYWESCRKLXARA-UHFFFAOYSA-N has a molecular weight of 557.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for GPYWESCRKLXARA-UHFFFAOYSA-N is sourced from PubChem (CID 10289716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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