1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea

C23H19F3N4O2S — CID 175604024

About 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea

1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (PubChem CID 175604024) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
• PubChem CID: 175604024
• Molecular Formula: C23H19F3N4O2S
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.12
• IUPAC Name: 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
• SMILES: C#Cc1nc(NC(=O)N(C)C(CO)(c2ccc(F)c(C3CC3(F)F)c2)c2ccccn2)cs1
• InChI: InChI=1S/C23H19F3N4O2S/c1-3-20-28-19(12-33-20)29-21(32)30(2)22(13-31,18-6-4-5-9-27-18)14-7-8-17(24)15(10-14)16-11-23(16,25)26/h1,4-10,12,16,31H,11,13H2,2H3,(H,29,32)
• InChIKey: QZWIUVOIOHAMCH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?

The IUPAC name of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (CID 175604024) is 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

What is the SMILES notation for 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?

The canonical SMILES for 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is C#Cc1nc(NC(=O)N(C)C(CO)(c2ccc(F)c(C3CC3(F)F)c2)c2ccccn2)cs1.

What is the InChIKey of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?

The InChIKey is QZWIUVOIOHAMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-3-20-28-19(12-33-20)29-21(32)30(2)22(13-31,18-6-4-5-9-27-18)14-7-8-17(24)15(10-14)16-11-23(16,25)26/h1,4-10,12,16,31H,11,13H2,2H3,(H,29,32).

What are the key properties of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?

1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea has a molecular weight of 472.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is sourced from PubChem (CID 175604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).