N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide

C26H22Cl2N4O2 — CID 67025770

IUPACN-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(C#N)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C26H22Cl2N4O2/c1-16-3-6-20(13-31-16)25(34)32(2)26(24(33)18-7-4-17(12-29)5-8-18)15-30-14-21(26)19-9-10-22(27)23(28)11-19/h3-11,13,21,30H,14-15H2,1-2H3/t21-,26+/m0/s1
InChIKeyDKYKGWHPURHBNN-HFZDXXHNSA-N
MW493.39 g/mol
LogP4.65
Rot. Bonds5

About N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide

N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide (PubChem CID 67025770) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide
PubChem CID67025770
Molecular FormulaC26H22Cl2N4O2
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC NameN-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(C#N)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C26H22Cl2N4O2/c1-16-3-6-20(13-31-16)25(34)32(2)26(24(33)18-7-4-17(12-29)5-8-18)15-30-14-21(26)19-9-10-22(27)23(28)11-19/h3-11,13,21,30H,14-15H2,1-2H3/t21-,26+/m0/s1
InChIKeyDKYKGWHPURHBNN-HFZDXXHNSA-N
XLogP4.65
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 87657239
N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241541
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176
6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68726801
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
N-(2-chloro-4-cyanophenyl)-6-methylpyridine-3-carboxamide
CID 103799813
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123305690
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N,6-dimethylpyridine-3-carboxamide
CID 38551924
6-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324512

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide (CID 67025770) is N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(C#N)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide?
The InChIKey is DKYKGWHPURHBNN-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-16-3-6-20(13-31-16)25(34)32(2)26(24(33)18-7-4-17(12-29)5-8-18)15-30-14-21(26)19-9-10-22(27)23(28)11-19/h3-11,13,21,30H,14-15H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide?
N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 67025770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).