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

C22H18F3N5O2S — CID 175603987

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

1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (PubChem CID 175603987) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• PubChem CID: 175603987
• Molecular Formula: C22H18F3N5O2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.11
• IUPAC Name: 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea
• SMILES: C#Cc1nnc(NC(=O)N(C)[C@H](c2ccc(F)c(C3CC3(F)F)c2)C(O)c2ccccn2)s1
• InChI: InChI=1S/C22H18F3N5O2S/c1-3-17-28-29-20(33-17)27-21(32)30(2)18(19(31)16-6-4-5-9-26-16)12-7-8-15(23)13(10-12)14-11-22(14,24)25/h1,4-10,14,18-19,31H,11H2,2H3,(H,27,29,32)/t14?,18-,19?/m1/s1
• InChIKey: KTHDETKXYBEEDO-PJOPYLDSSA-N
• XLogP: 4.11
• 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	4.11
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-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea?

The IUPAC name of 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea (CID 175603987) is 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea.

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

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

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

The InChIKey is KTHDETKXYBEEDO-PJOPYLDSSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-17-28-29-20(33-17)27-21(32)30(2)18(19(31)16-6-4-5-9-26-16)12-7-8-15(23)13(10-12)14-11-22(14,24)25/h1,4-10,14,18-19,31H,11H2,2H3,(H,27,29,32)/t14?,18-,19?/m1/s1.

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

1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-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 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)-1-methylurea is sourced from PubChem (CID 175603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).