2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide

C26H30F2N6O5 — CID 175526507

IUPAC2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCC(CCC(N)=O)C(N)=O)cc12
InChIInChI=1S/C26H30F2N6O5/c27-26(28)12-17(13-29)34(15-26)23(36)14-33-25(38)19-8-9-32-21-6-5-18(11-20(19)21)39-10-2-1-3-16(24(31)37)4-7-22(30)35/h5-6,8-9,11,16-17H,1-4,7,10,12,14-15H2,(H2,30,35)(H2,31,37)(H,33,38)
InChIKeyHDHBIRASEQJOOM-UHFFFAOYSA-N
MW544.56 g/mol
LogP1.64
Rot. Bonds13

About 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide

2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide (PubChem CID 175526507) has the molecular formula C26H30F2N6O5 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide.

Molecular Properties

Compound Name2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
PubChem CID175526507
Molecular FormulaC26H30F2N6O5
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Name2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCC(CCC(N)=O)C(N)=O)cc12
InChIInChI=1S/C26H30F2N6O5/c27-26(28)12-17(13-29)34(15-26)23(36)14-33-25(38)19-8-9-32-21-6-5-18(11-20(19)21)39-10-2-1-3-16(24(31)37)4-7-22(30)35/h5-6,8-9,11,16-17H,1-4,7,10,12,14-15H2,(H2,30,35)(H2,31,37)(H,33,38)
InChIKeyHDHBIRASEQJOOM-UHFFFAOYSA-N
XLogP1.64
TPSA181.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide?
The IUPAC name of 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide (CID 175526507) is 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide.
What is the SMILES notation for 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide?
The canonical SMILES for 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCC(CCC(N)=O)C(N)=O)cc12.
What is the InChIKey of 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide?
The InChIKey is HDHBIRASEQJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O5/c27-26(28)12-17(13-29)34(15-26)23(36)14-33-25(38)19-8-9-32-21-6-5-18(11-20(19)21)39-10-2-1-3-16(24(31)37)4-7-22(30)35/h5-6,8-9,11,16-17H,1-4,7,10,12,14-15H2,(H2,30,35)(H2,31,37)(H,33,38).
What are the key properties of 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide?
2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide has a molecular weight of 544.56 g/mol, XLogP of 1.64, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide is sourced from PubChem (CID 175526507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).