[2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate

C24H20F3N5O3S — CID 167101679

About [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate

[2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate (PubChem CID 167101679) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate.

Molecular Properties

• Compound Name: [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
• PubChem CID: 167101679
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
• SMILES: C#Cc1nc(NC(=O)N(C)C(COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
• InChI: InChI=1S/C24H20F3N5O3S/c1-3-21-30-20(12-36-21)31-23(34)32(2)19(11-35-22(28)33)18-7-4-13(10-29-18)15-6-5-14(25)8-16(15)17-9-24(17,26)27/h1,4-8,10,12,17,19H,9,11H2,2H3,(H2,28,33)(H,31,34)
• InChIKey: PVDYHJJLNILDKE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.75
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 [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?

The IUPAC name of [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate (CID 167101679) is [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate.

What is the SMILES notation for [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?

The canonical SMILES for [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate is C#Cc1nc(NC(=O)N(C)C(COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1.

What is the InChIKey of [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?

The InChIKey is PVDYHJJLNILDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-3-21-30-20(12-36-21)31-23(34)32(2)19(11-35-22(28)33)18-7-4-13(10-29-18)15-6-5-14(25)8-16(15)17-9-24(17,26)27/h1,4-8,10,12,17,19H,9,11H2,2H3,(H2,28,33)(H,31,34).

What are the key properties of [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?

[2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate has a molecular weight of 515.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate is sourced from PubChem (CID 167101679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).