(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide

C21H27ClN6O4S — CID 162779711

IUPAC(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)N2CCCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)C2)C1
InChIInChI=1S/C21H27ClN6O4S/c22-19-6-5-15(10-24-19)11-25-20(29)18-4-2-8-28(18)21(30)17-3-1-7-26(14-17)33(31,32)27-12-16(9-23)13-27/h5-6,10,16-18H,1-4,7-8,11-14H2,(H,25,29)/t17?,18-/m1/s1
InChIKeyBUXJFCLZCJUCTB-QRWMCTBCSA-N
MW495.01 g/mol
LogP0.75
Rot. Bonds6

About (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 162779711) has the molecular formula C21H27ClN6O4S and a molecular weight of 495.01 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID162779711
Molecular FormulaC21H27ClN6O4S
Molecular Weight495.01 g/mol
Exact Mass494.15
IUPAC Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)N2CCCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)C2)C1
InChIInChI=1S/C21H27ClN6O4S/c22-19-6-5-15(10-24-19)11-25-20(29)18-4-2-8-28(18)21(30)17-3-1-7-26(14-17)33(31,32)27-12-16(9-23)13-27/h5-6,10,16-18H,1-4,7-8,11-14H2,(H,25,29)/t17?,18-/m1/s1
InChIKeyBUXJFCLZCJUCTB-QRWMCTBCSA-N
XLogP0.75
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138466684
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 138466367
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 138466385
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 142545275
(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-(3,3-difluoroazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138466448
(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-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138472808
(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-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 138466383

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (CID 162779711) is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)N2CCCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)C2)C1.
What is the InChIKey of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BUXJFCLZCJUCTB-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H27ClN6O4S/c22-19-6-5-15(10-24-19)11-25-20(29)18-4-2-8-28(18)21(30)17-3-1-7-26(14-17)33(31,32)27-12-16(9-23)13-27/h5-6,10,16-18H,1-4,7-8,11-14H2,(H,25,29)/t17?,18-/m1/s1.
What are the key properties of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 495.01 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162779711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).