1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C23H21F3N8O3S — CID 68640439

About 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 68640439) has the molecular formula C23H21F3N8O3S and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 68640439
• Molecular Formula: C23H21F3N8O3S
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.14
• IUPAC Name: 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(N4CC[C@H](O)C4)o3)c2)cn1
• InChI: InChI=1S/C23H21F3N8O3S/c1-2-28-21(36)31-18-6-15(20-30-17(11-38-20)23(24,25)26)16(9-29-18)12-5-13(8-27-7-12)19-32-33-22(37-19)34-4-3-14(35)10-34/h5-9,11,14,35H,2-4,10H2,1H3,(H2,28,29,31,36)/t14-/m0/s1
• InChIKey: FGWYYMDNGOSMOX-AWEZNQCLSA-N
• XLogP: 4.05
• TPSA: 142.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 68640439) is 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(N4CC[C@H](O)C4)o3)c2)cn1.

What is the InChIKey of 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The InChIKey is FGWYYMDNGOSMOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F3N8O3S/c1-2-28-21(36)31-18-6-15(20-30-17(11-38-20)23(24,25)26)16(9-29-18)12-5-13(8-27-7-12)19-32-33-22(37-19)34-4-3-14(35)10-34/h5-9,11,14,35H,2-4,10H2,1H3,(H2,28,29,31,36)/t14-/m0/s1.

What are the key properties of 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 546.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).