N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane

C31H39ClN6O4 — CID 145446679

IUPACN-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane
SMILESCC.CN/N=C(C)\C=C(/C=O)Oc1ccc(C(=O)NCC(=O)N2C(c3cccc(Cl)c3)CCC2C(C)(C)C#N)nc1C
InChIInChI=1S/C29H33ClN6O4.C2H6/c1-18(35-32-5)13-22(16-37)40-25-11-9-23(34-19(25)2)28(39)33-15-27(38)36-24(20-7-6-8-21(30)14-20)10-12-26(36)29(3,4)17-31;1-2/h6-9,11,13-14,16,24,26,32H,10,12,15H2,1-5H3,(H,33,39);1-2H3/b22-13+,35-18-;
InChIKeyDVANWXMTMIFCAA-YQFUMWKZSA-N
MW595.14 g/mol
LogP5.14
Rot. Bonds10

About N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane

N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane (PubChem CID 145446679) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane
PubChem CID145446679
Molecular FormulaC31H39ClN6O4
Molecular Weight595.14 g/mol
Exact Mass594.27
IUPAC NameN-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane
SMILESCC.CN/N=C(C)\C=C(/C=O)Oc1ccc(C(=O)NCC(=O)N2C(c3cccc(Cl)c3)CCC2C(C)(C)C#N)nc1C
InChIInChI=1S/C29H33ClN6O4.C2H6/c1-18(35-32-5)13-22(16-37)40-25-11-9-23(34-19(25)2)28(39)33-15-27(38)36-24(20-7-6-8-21(30)14-20)10-12-26(36)29(3,4)17-31;1-2/h6-9,11,13-14,16,24,26,32H,10,12,15H2,1-5H3,(H,33,39);1-2H3/b22-13+,35-18-;
InChIKeyDVANWXMTMIFCAA-YQFUMWKZSA-N
XLogP5.14
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
CID 145446707
2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199879
N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 155132802
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
CID 134199746
N-[2-[(2R)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 158751001
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 158750997
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 134199845
2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138487630
N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide
CID 156906104
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 145446734
(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
CID 138487442
N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
CID 134199977

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane?
The IUPAC name of N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane (CID 145446679) is N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane.
What is the SMILES notation for N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane?
The canonical SMILES for N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane is CC.CN/N=C(C)\C=C(/C=O)Oc1ccc(C(=O)NCC(=O)N2C(c3cccc(Cl)c3)CCC2C(C)(C)C#N)nc1C.
What is the InChIKey of N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane?
The InChIKey is DVANWXMTMIFCAA-YQFUMWKZSA-N. The full InChI is InChI=1S/C29H33ClN6O4.C2H6/c1-18(35-32-5)13-22(16-37)40-25-11-9-23(34-19(25)2)28(39)33-15-27(38)36-24(20-7-6-8-21(30)14-20)10-12-26(36)29(3,4)17-31;1-2/h6-9,11,13-14,16,24,26,32H,10,12,15H2,1-5H3,(H,33,39);1-2H3/b22-13+,35-18-;.
What are the key properties of N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane?
N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane has a molecular weight of 595.14 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane is sourced from PubChem (CID 145446679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).