(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

C24H30N6O4S — CID 138471389

IUPAC(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1ccc(C#N)cc1
InChIInChI=1S/C24H30N6O4S/c1-17(20-8-6-18(12-25)7-9-20)27-23(31)22-5-3-11-30(22)24(32)21-4-2-10-28(16-21)35(33,34)29-14-19(13-26)15-29/h6-9,17,19,21-22H,2-5,10-11,14-16H2,1H3,(H,27,31)/t17-,21+,22-/m1/s1
InChIKeyILJFUVOJUDKVLA-VOQZNFBZSA-N
MW498.61 g/mol
LogP1.14
Rot. Bonds6

About (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138471389) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138471389
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1ccc(C#N)cc1
InChIInChI=1S/C24H30N6O4S/c1-17(20-8-6-18(12-25)7-9-20)27-23(31)22-5-3-11-30(22)24(32)21-4-2-10-28(16-21)35(33,34)29-14-19(13-26)15-29/h6-9,17,19,21-22H,2-5,10-11,14-16H2,1H3,(H,27,31)/t17-,21+,22-/m1/s1
InChIKeyILJFUVOJUDKVLA-VOQZNFBZSA-N
XLogP1.14
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
(3R)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956068
(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-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
CID 142545036
(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)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 162779711
N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544990
(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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 138466383
(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide
CID 162779722
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 155769234

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 138471389) is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1ccc(C#N)cc1.
What is the InChIKey of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ILJFUVOJUDKVLA-VOQZNFBZSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-17(20-8-6-18(12-25)7-9-20)27-23(31)22-5-3-11-30(22)24(32)21-4-2-10-28(16-21)35(33,34)29-14-19(13-26)15-29/h6-9,17,19,21-22H,2-5,10-11,14-16H2,1H3,(H,27,31)/t17-,21+,22-/m1/s1.
What are the key properties of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138471389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).