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

C23H19F3N4O2S — CID 169223244

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

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (PubChem CID 169223244) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
• PubChem CID: 169223244
• Molecular Formula: C23H19F3N4O2S
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.12
• IUPAC Name: 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
• SMILES: C#Cc1nc(NC(=O)N(C)[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
• InChI: InChI=1S/C23H19F3N4O2S/c1-3-21-28-20(12-33-21)29-22(32)30(2)19(11-31)18-7-4-13(10-27-18)15-6-5-14(24)8-16(15)17-9-23(17,25)26/h1,4-8,10,12,17,19,31H,9,11H2,2H3,(H,29,32)/t17?,19-/m0/s1
• InChIKey: CJQFCMODFBPFFX-NNBQYGFHSA-N
• XLogP: 4.65
• 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	4.65
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-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?

The IUPAC name of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (CID 169223244) is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

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

The canonical SMILES for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is C#Cc1nc(NC(=O)N(C)[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1.

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

The InChIKey is CJQFCMODFBPFFX-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-3-21-28-20(12-33-21)29-22(32)30(2)19(11-31)18-7-4-13(10-27-18)15-6-5-14(24)8-16(15)17-9-23(17,25)26/h1,4-8,10,12,17,19,31H,9,11H2,2H3,(H,29,32)/t17?,19-/m0/s1.

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

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea has a molecular weight of 472.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is sourced from PubChem (CID 169223244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).