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

C22H17F3N6O3S — CID 171401091

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

[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate (PubChem CID 171401091) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate
• PubChem CID: 171401091
• Molecular Formula: C22H17F3N6O3S
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.10
• IUPAC Name: [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate
• SMILES: C#Cc1nnc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1
• InChI: InChI=1S/C22H17F3N6O3S/c1-2-18-30-31-21(35-18)29-20(33)28-17(10-34-19(26)32)16-6-3-11(9-27-16)13-5-4-12(23)7-14(13)15-8-22(15,24)25/h1,3-7,9,15,17H,8,10H2,(H2,26,32)(H2,28,29,31,33)/t15?,17-/m0/s1
• InChIKey: UCNUQANANIBJLP-LWKPJOBUSA-N
• XLogP: 3.80
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate?

The IUPAC name of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate (CID 171401091) is [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate.

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

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

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

The InChIKey is UCNUQANANIBJLP-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c1-2-18-30-31-21(35-18)29-20(33)28-17(10-34-19(26)32)16-6-3-11(9-27-16)13-5-4-12(23)7-14(13)15-8-22(15,24)25/h1,3-7,9,15,17H,8,10H2,(H2,26,32)(H2,28,29,31,33)/t15?,17-/m0/s1.

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

[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 502.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 171401091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).