N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide

C28H28Cl2N4O3 — CID 67026110

IUPACN-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide
SMILESCCOCC1=CC=CCN1C(=O)N(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-3-37-18-22-6-4-5-13-34(22)28(36)32(2)26-17-33(27(35)20-9-7-19(15-31)8-10-20)16-23(26)21-11-12-24(29)25(30)14-21/h4-12,14,23,26H,3,13,16-18H2,1-2H3/t23-,26+/m0/s1
InChIKeyUVGGBTOUNDAPTQ-JYFHCDHNSA-N
MW539.46 g/mol
LogP5.32
Rot. Bonds6

About N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide

N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide (PubChem CID 67026110) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide
PubChem CID67026110
Molecular FormulaC28H28Cl2N4O3
Molecular Weight539.46 g/mol
Exact Mass538.15
IUPAC NameN-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide
SMILESCCOCC1=CC=CCN1C(=O)N(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-3-37-18-22-6-4-5-13-34(22)28(36)32(2)26-17-33(27(35)20-9-7-19(15-31)8-10-20)16-23(26)21-11-12-24(29)25(30)14-21/h4-12,14,23,26H,3,13,16-18H2,1-2H3/t23-,26+/m0/s1
InChIKeyUVGGBTOUNDAPTQ-JYFHCDHNSA-N
XLogP5.32
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
CID 67026268
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 58009302
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile
CID 72895460
6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 59448290

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide (CID 67026110) is N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide is CCOCC1=CC=CCN1C(=O)N(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide?
The InChIKey is UVGGBTOUNDAPTQ-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-3-37-18-22-6-4-5-13-34(22)28(36)32(2)26-17-33(27(35)20-9-7-19(15-31)8-10-20)16-23(26)21-11-12-24(29)25(30)14-21/h4-12,14,23,26H,3,13,16-18H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide?
N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide is sourced from PubChem (CID 67026110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).