(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide

C24H33N5O4S — CID 138466748

IUPAC(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)N3CC(C#N)C3)C2)cc1C
InChIInChI=1S/C24H33N5O4S/c1-17-7-8-19(11-18(17)2)13-26-23(30)22-6-4-10-29(22)24(31)21-5-3-9-27(16-21)34(32,33)28-14-20(12-25)15-28/h7-8,11,20-22H,3-6,9-10,13-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
InChIKeyBYPQAZPEYYTTIK-FCHUYYIVSA-N
MW487.63 g/mol
LogP1.32
Rot. Bonds6

About (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 138466748) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID138466748
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)N3CC(C#N)C3)C2)cc1C
InChIInChI=1S/C24H33N5O4S/c1-17-7-8-19(11-18(17)2)13-26-23(30)22-6-4-10-29(22)24(31)21-5-3-9-27(16-21)34(32,33)28-14-20(12-25)15-28/h7-8,11,20-22H,3-6,9-10,13-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
InChIKeyBYPQAZPEYYTTIK-FCHUYYIVSA-N
XLogP1.32
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 162779711
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138466684
(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 138466367
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 138471389
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 138466383
(2R)-1-[(3S)-1-(3,3-difluoroazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138466448
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 154606411
(2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138472808
(2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138466425
(2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142544991
(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169284127

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide (CID 138466748) is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)N3CC(C#N)C3)C2)cc1C.
What is the InChIKey of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BYPQAZPEYYTTIK-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-17-7-8-19(11-18(17)2)13-26-23(30)22-6-4-10-29(22)24(31)21-5-3-9-27(16-21)34(32,33)28-14-20(12-25)15-28/h7-8,11,20-22H,3-6,9-10,13-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1.
What are the key properties of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).