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

C23H18F3N5O3S — CID 167101580

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

[2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 167101580) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

• Compound Name: [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
• PubChem CID: 167101580
• Molecular Formula: C23H18F3N5O3S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.11
• IUPAC Name: [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
• SMILES: C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
• InChI: InChI=1S/C23H18F3N5O3S/c1-2-20-30-19(11-35-20)31-22(33)29-18(10-34-21(27)32)17-6-3-12(9-28-17)14-5-4-13(24)7-15(14)16-8-23(16,25)26/h1,3-7,9,11,16,18H,8,10H2,(H2,27,32)(H2,29,31,33)
• InChIKey: CRIRTSXYJJQWFX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
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)carbamoylamino]ethyl] carbamate?

The IUPAC name of [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 167101580) is [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]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)carbamoylamino]ethyl] carbamate?

The canonical SMILES for [2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)NC(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)carbamoylamino]ethyl] carbamate?

The InChIKey is CRIRTSXYJJQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-2-20-30-19(11-35-20)31-22(33)29-18(10-34-21(27)32)17-6-3-12(9-28-17)14-5-4-13(24)7-15(14)16-8-23(16,25)26/h1,3-7,9,11,16,18H,8,10H2,(H2,27,32)(H2,29,31,33).

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

[2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 501.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 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)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 167101580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).