1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea

C31H23F3N6O4S — CID 136949554

About 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea

1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea (PubChem CID 136949554) has the molecular formula C31H23F3N6O4S and a molecular weight of 632.62 g/mol. Its IUPAC name is 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
• PubChem CID: 136949554
• Molecular Formula: C31H23F3N6O4S
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.15
• IUPAC Name: 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cc[n+]([O-])cc1
• InChI: InChI=1S/C31H23F3N6O4S/c32-31(33,34)21-5-9-24(19-11-14-39(43)15-12-19)25(16-21)38-29(42)37-22-6-10-27(35-17-22)44-23-7-3-20(4-8-23)26-18-36-30(45-26)40-13-1-2-28(40)41/h3-12,14-18H,1-2,13H2,(H2,37,38,42)
• InChIKey: QJMDUSODSYGIIX-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?

The IUPAC name of 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea (CID 136949554) is 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?

The canonical SMILES for 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea is O=C(Nc1ccc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cc[n+]([O-])cc1.

What is the InChIKey of 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?

The InChIKey is QJMDUSODSYGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N6O4S/c32-31(33,34)21-5-9-24(19-11-14-39(43)15-12-19)25(16-21)38-29(42)37-22-6-10-27(35-17-22)44-23-7-3-20(4-8-23)26-18-36-30(45-26)40-13-1-2-28(40)41/h3-12,14-18H,1-2,13H2,(H2,37,38,42).

What are the key properties of 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?

1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea has a molecular weight of 632.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 136949554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).