N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide

C27H25F2N7O6 — CID 156826770

IUPACN'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCN3C(=O)C=CC3=O)cccc12
InChIInChI=1S/C27H25F2N7O6/c28-27(29)12-16(13-30)36(15-27)24(41)14-33-26(42)18-8-9-32-25-17(18)2-1-3-19(25)34-21(38)5-4-20(37)31-10-11-35-22(39)6-7-23(35)40/h1-3,6-9,16H,4-5,10-12,14-15H2,(H,31,37)(H,33,42)(H,34,38)/t16-/m0/s1
InChIKeyLHLOXPZQWNLWNZ-INIZCTEOSA-N
MW581.54 g/mol
LogP0.48
Rot. Bonds10

About N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide

N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide (PubChem CID 156826770) has the molecular formula C27H25F2N7O6 and a molecular weight of 581.54 g/mol. Its IUPAC name is N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
PubChem CID156826770
Molecular FormulaC27H25F2N7O6
Molecular Weight581.54 g/mol
Exact Mass581.18
IUPAC NameN'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCN3C(=O)C=CC3=O)cccc12
InChIInChI=1S/C27H25F2N7O6/c28-27(29)12-16(13-30)36(15-27)24(41)14-33-26(42)18-8-9-32-25-17(18)2-1-3-19(25)34-21(38)5-4-20(37)31-10-11-35-22(39)6-7-23(35)40/h1-3,6-9,16H,4-5,10-12,14-15H2,(H,31,37)(H,33,42)(H,34,38)/t16-/m0/s1
InChIKeyLHLOXPZQWNLWNZ-INIZCTEOSA-N
XLogP0.48
TPSA181.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.54
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The IUPAC name of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide (CID 156826770) is N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide.
What is the SMILES notation for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The canonical SMILES for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCN3C(=O)C=CC3=O)cccc12.
What is the InChIKey of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The InChIKey is LHLOXPZQWNLWNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25F2N7O6/c28-27(29)12-16(13-30)36(15-27)24(41)14-33-26(42)18-8-9-32-25-17(18)2-1-3-19(25)34-21(38)5-4-20(37)31-10-11-35-22(39)6-7-23(35)40/h1-3,6-9,16H,4-5,10-12,14-15H2,(H,31,37)(H,33,42)(H,34,38)/t16-/m0/s1.
What are the key properties of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide has a molecular weight of 581.54 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide is sourced from PubChem (CID 156826770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).