PSOLLXVOAGNYBH-UHFFFAOYSA-N

C₂₆H₂₄F₃N₇O₄S — CID 118514039

About PSOLLXVOAGNYBH-UHFFFAOYSA-N

PSOLLXVOAGNYBH-UHFFFAOYSA-N (PubChem CID 118514039) has the molecular formula C₂₆H₂₄F₃N₇O₄S and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: PSOLLXVOAGNYBH-UHFFFAOYSA-N
• PubChem CID: 118514039
• Molecular Formula: C₂₆H₂₄F₃N₇O₄S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.16
• IUPAC Name: 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1cc(OC(F)(F)F)ccc1NC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
• InChI: InChI=1S/C26H24F3N7O4S/c1-16-14-20(40-26(27,28)29)10-11-22(16)34-25(37)33-17-6-8-19(9-7-17)36(2)23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
• InChIKey: PSOLLXVOAGNYBH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of PSOLLXVOAGNYBH-UHFFFAOYSA-N?

The IUPAC name of PSOLLXVOAGNYBH-UHFFFAOYSA-N (CID 118514039) is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for PSOLLXVOAGNYBH-UHFFFAOYSA-N?

The canonical SMILES for PSOLLXVOAGNYBH-UHFFFAOYSA-N is Cc1cc(OC(F)(F)F)ccc1NC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1.

What is the InChIKey of PSOLLXVOAGNYBH-UHFFFAOYSA-N?

The InChIKey is PSOLLXVOAGNYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c1-16-14-20(40-26(27,28)29)10-11-22(16)34-25(37)33-17-6-8-19(9-7-17)36(2)23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37).

What are the key properties of PSOLLXVOAGNYBH-UHFFFAOYSA-N?

PSOLLXVOAGNYBH-UHFFFAOYSA-N has a molecular weight of 587.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PSOLLXVOAGNYBH-UHFFFAOYSA-N is sourced from PubChem (CID 118514039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118514039 — identifiers, structure, computed properties (public domain)

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