(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide

C24H25ClN4O4S — CID 138466385

IUPAC(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
SMILESN#CC1CC(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)c2)C1
InChIInChI=1S/C24H25ClN4O4S/c25-22-8-7-16(14-27-22)15-28-23(30)21-6-1-2-9-29(21)24(31)18-4-3-5-19(12-18)34(32,33)20-10-17(11-20)13-26/h3-5,7-8,12,14,17,20-21H,1-2,6,9-11,15H2,(H,28,30)/t17?,20?,21-/m1/s1
InChIKeyCBXHITUUGNVLBZ-FBPXKMNZSA-N
MW501.01 g/mol
LogP3.12
Rot. Bonds6

About (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide

(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide (PubChem CID 138466385) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
PubChem CID138466385
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
SMILESN#CC1CC(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)c2)C1
InChIInChI=1S/C24H25ClN4O4S/c25-22-8-7-16(14-27-22)15-28-23(30)21-6-1-2-9-29(21)24(31)18-4-3-5-19(12-18)34(32,33)20-10-17(11-20)13-26/h3-5,7-8,12,14,17,20-21H,1-2,6,9-11,15H2,(H,28,30)/t17?,20?,21-/m1/s1
InChIKeyCBXHITUUGNVLBZ-FBPXKMNZSA-N
XLogP3.12
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 175571166
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 155769234
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142
N-[(3-chlorophenyl)methyl]-1-(3-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 134803976
1-(3,5-dichlorobenzoyl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55637087
N-methyl-1-[3-(methylsulfonylmethyl)benzoyl]piperidine-2-carboxamide
CID 51078226
1-benzoyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine-2-carboxamide
CID 136524906
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
1-benzyl-N-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 136579030
(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 138466367
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide (CID 138466385) is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide is N#CC1CC(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C(=O)NCc3ccc(Cl)nc3)c2)C1.
What is the InChIKey of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide?
The InChIKey is CBXHITUUGNVLBZ-FBPXKMNZSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c25-22-8-7-16(14-27-22)15-28-23(30)21-6-1-2-9-29(21)24(31)18-4-3-5-19(12-18)34(32,33)20-10-17(11-20)13-26/h3-5,7-8,12,14,17,20-21H,1-2,6,9-11,15H2,(H,28,30)/t17?,20?,21-/m1/s1.
What are the key properties of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide?
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 3.12, 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-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 138466385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).