4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline

C32H35F3N6O6S2 — CID 169258948

About 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline

4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline (PubChem CID 169258948) has the molecular formula C32H35F3N6O6S2 and a molecular weight of 720.80 g/mol. Its IUPAC name is 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline.

Molecular Properties

• Compound Name: 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline
• PubChem CID: 169258948
• Molecular Formula: C32H35F3N6O6S2
• Molecular Weight: 720.80 g/mol
• Exact Mass: 720.20
• IUPAC Name: 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(CCSc4ccc(OS(=O)(=O)F)cc4)CC3)cc12
• InChI: InChI=1S/C32H35F3N6O6S2/c33-32(34)19-23(20-36)41(22-32)30(42)21-38-31(43)27-8-9-37-29-7-4-25(18-28(27)29)46-16-1-10-39-11-13-40(14-12-39)15-17-48-26-5-2-24(3-6-26)47-49(35,44)45/h2-9,18,23H,1,10-17,19,21-22H2,(H,38,43)
• InChIKey: ULKNNFYRZGPFOO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 145.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.80
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline?

The IUPAC name of 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline (CID 169258948) is 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline.

What is the SMILES notation for 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline?

The canonical SMILES for 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(CCSc4ccc(OS(=O)(=O)F)cc4)CC3)cc12.

What is the InChIKey of 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline?

The InChIKey is ULKNNFYRZGPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O6S2/c33-32(34)19-23(20-36)41(22-32)30(42)21-38-31(43)27-8-9-37-29-7-4-25(18-28(27)29)46-16-1-10-39-11-13-40(14-12-39)15-17-48-26-5-2-24(3-6-26)47-49(35,44)45/h2-9,18,23H,1,10-17,19,21-22H2,(H,38,43).

What are the key properties of 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline?

4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline has a molecular weight of 720.80 g/mol, XLogP of 3.50, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline is sourced from PubChem (CID 169258948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).