1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea

C22H18F3N5O2S — CID 169223198

About 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (PubChem CID 169223198) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• PubChem CID: 169223198
• Molecular Formula: C22H18F3N5O2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.11
• IUPAC Name: 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• SMILES: C#Cc1nnc(NC(=O)N(C)[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1
• InChI: InChI=1S/C22H18F3N5O2S/c1-3-19-28-29-20(33-19)27-21(32)30(2)18(11-31)17-7-4-12(10-26-17)14-6-5-13(23)8-15(14)16-9-22(16,24)25/h1,4-8,10,16,18,31H,9,11H2,2H3,(H,27,29,32)/t16?,18-/m0/s1
• InChIKey: NRBXWSHEYIZDBC-DAFXYXGESA-N
• XLogP: 4.04
• 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	4.04
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-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The IUPAC name of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (CID 169223198) is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

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

The canonical SMILES for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea is C#Cc1nnc(NC(=O)N(C)[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1.

What is the InChIKey of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The InChIKey is NRBXWSHEYIZDBC-DAFXYXGESA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-19-28-29-20(33-19)27-21(32)30(2)18(11-31)17-7-4-12(10-26-17)14-6-5-13(23)8-15(14)16-9-22(16,24)25/h1,4-8,10,16,18,31H,9,11H2,2H3,(H,27,29,32)/t16?,18-/m0/s1.

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

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea has a molecular weight of 473.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea is sourced from PubChem (CID 169223198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).