6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H31F3N4O4 — CID 118422194

About 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118422194) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118422194
• Molecular Formula: C28H31F3N4O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C(N)=O)cn1
• InChI: InChI=1S/C28H31F3N4O4/c1-2-19-10-11-20(35(19)24-12-9-18(15-33-24)27(32)36)13-14-37-16-22-25(34-39-26(22)17-7-8-17)21-5-3-4-6-23(21)38-28(29,30)31/h3-6,9,12,15,17,19-20H,2,7-8,10-11,13-14,16H2,1H3,(H2,32,36)/t19?,20-/m0/s1
• InChIKey: YZUOAPCPWQBWSW-ANYOKISRSA-N
• XLogP: 5.97
• TPSA: 103.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 118422194) is 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C(N)=O)cn1.

What is the InChIKey of 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is YZUOAPCPWQBWSW-ANYOKISRSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-2-19-10-11-20(35(19)24-12-9-18(15-33-24)27(32)36)13-14-37-16-22-25(34-39-26(22)17-7-8-17)21-5-3-4-6-23(21)38-28(29,30)31/h3-6,9,12,15,17,19-20H,2,7-8,10-11,13-14,16H2,1H3,(H2,32,36)/t19?,20-/m0/s1.

What are the key properties of 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118422194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).