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

C26H21Cl2N5O2 — CID 67026268

IUPAC6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
SMILESCN(C(=O)N1CC=CC=C1C#N)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N5O2/c1-31(26(35)33-11-3-2-4-20(33)14-30)24-16-32(25(34)18-7-5-17(13-29)6-8-18)15-21(24)19-9-10-22(27)23(28)12-19/h2-10,12,21,24H,11,15-16H2,1H3/t21-,24+/m0/s1
InChIKeyYSHBQXQTHGHTTL-XUZZJYLKSA-N
MW506.39 g/mol
LogP4.80
Rot. Bonds3

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

6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide (PubChem CID 67026268) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
PubChem CID67026268
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
SMILESCN(C(=O)N1CC=CC=C1C#N)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N5O2/c1-31(26(35)33-11-3-2-4-20(33)14-30)24-16-32(25(34)18-7-5-17(13-29)6-8-18)15-21(24)19-9-10-22(27)23(28)12-19/h2-10,12,21,24H,11,15-16H2,1H3/t21-,24+/m0/s1
InChIKeyYSHBQXQTHGHTTL-XUZZJYLKSA-N
XLogP4.80
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide
CID 67026110
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
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
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
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
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide
CID 68934093

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide?
The IUPAC name of 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide (CID 67026268) is 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide?
The canonical SMILES for 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide is CN(C(=O)N1CC=CC=C1C#N)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide?
The InChIKey is YSHBQXQTHGHTTL-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c1-31(26(35)33-11-3-2-4-20(33)14-30)24-16-32(25(34)18-7-5-17(13-29)6-8-18)15-21(24)19-9-10-22(27)23(28)12-19/h2-10,12,21,24H,11,15-16H2,1H3/t21-,24+/m0/s1.
What are the key properties of 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide?
6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide is sourced from PubChem (CID 67026268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).