N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

C34H36F2N8O7 — CID 176650794

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCOCCNC(=O)COc2ccc3c(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)ccnc3c2)[C@H]1c1cccnc1
InChIInChI=1S/C34H36F2N8O7/c1-43-29(46)14-26(31(43)21-3-2-7-38-17-21)33(49)41-10-12-50-11-9-40-28(45)19-51-23-4-5-24-25(6-8-39-27(24)13-23)32(48)42-18-30(47)44-20-34(35,36)15-22(44)16-37/h2-8,13,17,22,26,31H,9-12,14-15,18-20H2,1H3,(H,40,45)(H,41,49)(H,42,48)/t22-,26-,31+/m0/s1
InChIKeyJDGCWBDFOFXORG-DDOIBPSYSA-N
MW706.71 g/mol
LogP0.97
Rot. Bonds14

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (PubChem CID 176650794) has the molecular formula C34H36F2N8O7 and a molecular weight of 706.71 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
PubChem CID176650794
Molecular FormulaC34H36F2N8O7
Molecular Weight706.71 g/mol
Exact Mass706.27
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCOCCNC(=O)COc2ccc3c(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)ccnc3c2)[C@H]1c1cccnc1
InChIInChI=1S/C34H36F2N8O7/c1-43-29(46)14-26(31(43)21-3-2-7-38-17-21)33(49)41-10-12-50-11-9-40-28(45)19-51-23-4-5-24-25(6-8-39-27(24)13-23)32(48)42-18-30(47)44-20-34(35,36)15-22(44)16-37/h2-8,13,17,22,26,31H,9-12,14-15,18-20H2,1H3,(H,40,45)(H,41,49)(H,42,48)/t22-,26-,31+/m0/s1
InChIKeyJDGCWBDFOFXORG-DDOIBPSYSA-N
XLogP0.97
TPSA195.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.71
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (CID 176650794) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is CN1C(=O)C[C@H](C(=O)NCCOCCNC(=O)COc2ccc3c(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)ccnc3c2)[C@H]1c1cccnc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The InChIKey is JDGCWBDFOFXORG-DDOIBPSYSA-N. The full InChI is InChI=1S/C34H36F2N8O7/c1-43-29(46)14-26(31(43)21-3-2-7-38-17-21)33(49)41-10-12-50-11-9-40-28(45)19-51-23-4-5-24-25(6-8-39-27(24)13-23)32(48)42-18-30(47)44-20-34(35,36)15-22(44)16-37/h2-8,13,17,22,26,31H,9-12,14-15,18-20H2,1H3,(H,40,45)(H,41,49)(H,42,48)/t22-,26-,31+/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide has a molecular weight of 706.71 g/mol, XLogP of 0.97, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is sourced from PubChem (CID 176650794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).