3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate

C24H24F2N8O5 — CID 175574213

About 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate

3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate (PubChem CID 175574213) has the molecular formula C24H24F2N8O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate.

Molecular Properties

• Compound Name: 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate
• PubChem CID: 175574213
• Molecular Formula: C24H24F2N8O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCc3cn(CCCOC(N)=O)nn3)cc12
• InChI: InChI=1S/C24H24F2N8O5/c25-24(26)9-16(10-27)34(14-24)21(35)11-30-22(36)18-4-5-29-20-3-2-17(8-19(18)20)39-13-15-12-33(32-31-15)6-1-7-38-23(28)37/h2-5,8,12,16H,1,6-7,9,11,13-14H2,(H2,28,37)(H,30,36)/t16-/m0/s1
• InChIKey: KANKEYCSJMYFMT-INIZCTEOSA-N
• XLogP: 1.38
• TPSA: 178.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate?

The IUPAC name of 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate (CID 175574213) is 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate.

What is the SMILES notation for 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate?

The canonical SMILES for 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCc3cn(CCCOC(N)=O)nn3)cc12.

What is the InChIKey of 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate?

The InChIKey is KANKEYCSJMYFMT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F2N8O5/c25-24(26)9-16(10-27)34(14-24)21(35)11-30-22(36)18-4-5-29-20-3-2-17(8-19(18)20)39-13-15-12-33(32-31-15)6-1-7-38-23(28)37/h2-5,8,12,16H,1,6-7,9,11,13-14H2,(H2,28,37)(H,30,36)/t16-/m0/s1.

What are the key properties of 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate?

3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate has a molecular weight of 542.50 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate is sourced from PubChem (CID 175574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).