N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide

C26H31F2N7O5 — CID 178032509

IUPACN-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCNC(=O)CCCC(=O)NCCN)cc12
InChIInChI=1S/C26H31F2N7O5/c27-26(28)13-17(14-30)35(16-26)24(38)15-34-25(39)19-6-8-31-21-5-4-18(12-20(19)21)40-11-10-33-23(37)3-1-2-22(36)32-9-7-29/h4-6,8,12,17H,1-3,7,9-11,13,15-16,29H2,(H,32,36)(H,33,37)(H,34,39)
InChIKeyIWXDNNSVGNYOHZ-UHFFFAOYSA-N
MW559.57 g/mol
LogP0.46
Rot. Bonds13

About N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide

N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide (PubChem CID 178032509) has the molecular formula C26H31F2N7O5 and a molecular weight of 559.57 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
PubChem CID178032509
Molecular FormulaC26H31F2N7O5
Molecular Weight559.57 g/mol
Exact Mass559.24
IUPAC NameN-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCNC(=O)CCCC(=O)NCCN)cc12
InChIInChI=1S/C26H31F2N7O5/c27-26(28)13-17(14-30)35(16-26)24(38)15-34-25(39)19-6-8-31-21-5-4-18(12-20(19)21)40-11-10-33-23(37)3-1-2-22(36)32-9-7-29/h4-6,8,12,17H,1-3,7,9-11,13,15-16,29H2,(H,32,36)(H,33,37)(H,34,39)
InChIKeyIWXDNNSVGNYOHZ-UHFFFAOYSA-N
XLogP0.46
TPSA179.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide?
The IUPAC name of N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide (CID 178032509) is N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCNC(=O)CCCC(=O)NCCN)cc12.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide?
The InChIKey is IWXDNNSVGNYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O5/c27-26(28)13-17(14-30)35(16-26)24(38)15-34-25(39)19-6-8-31-21-5-4-18(12-20(19)21)40-11-10-33-23(37)3-1-2-22(36)32-9-7-29/h4-6,8,12,17H,1-3,7,9-11,13,15-16,29H2,(H,32,36)(H,33,37)(H,34,39).
What are the key properties of N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide?
N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide has a molecular weight of 559.57 g/mol, XLogP of 0.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide is sourced from PubChem (CID 178032509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).