6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C20H19F2N7O3 — CID 171783682

IUPAC6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN=[N+]=[N-])cc12
InChIInChI=1S/C20H19F2N7O3/c21-20(22)9-13(10-23)29(12-20)18(30)11-26-19(31)15-4-6-25-17-3-2-14(8-16(15)17)32-7-1-5-27-28-24/h2-4,6,8,13H,1,5,7,9,11-12H2,(H,26,31)/t13-/m0/s1
InChIKeyCADSFTOWHCUMNW-ZDUSSCGKSA-N
MW443.41 g/mol
LogP2.80
Rot. Bonds8

About 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 171783682) has the molecular formula C20H19F2N7O3 and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID171783682
Molecular FormulaC20H19F2N7O3
Molecular Weight443.41 g/mol
Exact Mass443.15
IUPAC Name6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN=[N+]=[N-])cc12
InChIInChI=1S/C20H19F2N7O3/c21-20(22)9-13(10-23)29(12-20)18(30)11-26-19(31)15-4-6-25-17-3-2-14(8-16(15)17)32-7-1-5-27-28-24/h2-4,6,8,13H,1,5,7,9,11-12H2,(H,26,31)/t13-/m0/s1
InChIKeyCADSFTOWHCUMNW-ZDUSSCGKSA-N
XLogP2.80
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
CID 178032509
2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium
CID 170605819
2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
CID 175526507
1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
CID 176994134
6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 171783685
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide
CID 162489719
6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 175942557
3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl carbamate
CID 175574213
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide
CID 170605848
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
6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide
CID 167624178
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634

Frequently Asked Questions

What is the IUPAC name of 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 171783682) is 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN=[N+]=[N-])cc12.
What is the InChIKey of 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is CADSFTOWHCUMNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F2N7O3/c21-20(22)9-13(10-23)29(12-20)18(30)11-26-19(31)15-4-6-25-17-3-2-14(8-16(15)17)32-7-1-5-27-28-24/h2-4,6,8,13H,1,5,7,9,11-12H2,(H,26,31)/t13-/m0/s1.
What are the key properties of 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 171783682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).