1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea

C22H18F3N5O2S — CID 175603990

About 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea

1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (PubChem CID 175603990) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• PubChem CID: 175603990
• Molecular Formula: C22H18F3N5O2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.11
• IUPAC Name: 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• SMILES: C#Cc1nnc(NC(=O)N(C)C(CO)(c2ccc(F)c(C3CC3(F)F)c2)c2ccccn2)s1
• InChI: InChI=1S/C22H18F3N5O2S/c1-3-18-28-29-19(33-18)27-20(32)30(2)21(12-31,17-6-4-5-9-26-17)13-7-8-16(23)14(10-13)15-11-22(15,24)25/h1,4-10,15,31H,11-12H2,2H3,(H,27,29,32)
• InChIKey: PYZIBUZGEIQDMO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The IUPAC name of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (CID 175603990) is 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

What is the SMILES notation for 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The canonical SMILES for 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea is C#Cc1nnc(NC(=O)N(C)C(CO)(c2ccc(F)c(C3CC3(F)F)c2)c2ccccn2)s1.

What is the InChIKey of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The InChIKey is PYZIBUZGEIQDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-18-28-29-19(33-18)27-20(32)30(2)21(12-31,17-6-4-5-9-26-17)13-7-8-16(23)14(10-13)15-11-22(15,24)25/h1,4-10,15,31H,11-12H2,2H3,(H,27,29,32).

What are the key properties of 1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

1-[1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-1-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea has a molecular weight of 473.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea is sourced from PubChem (CID 175603990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).