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

C22H27ClFN5O4S — CID 138466684

IUPAC(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3F)C2)C1
InChIInChI=1S/C22H27ClFN5O4S/c23-18-6-5-16(19(24)9-18)11-26-21(30)20-4-2-8-29(20)22(31)17-3-1-7-27(14-17)34(32,33)28-12-15(10-25)13-28/h5-6,9,15,17,20H,1-4,7-8,11-14H2,(H,26,30)/t17-,20+/m0/s1
InChIKeyPLTQODRTHRVQQT-FXAWDEMLSA-N
MW512.01 g/mol
LogP1.50
Rot. Bonds6

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

(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 138466684) has the molecular formula C22H27ClFN5O4S and a molecular weight of 512.01 g/mol. Its IUPAC name is (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID138466684
Molecular FormulaC22H27ClFN5O4S
Molecular Weight512.01 g/mol
Exact Mass511.15
IUPAC Name(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3F)C2)C1
InChIInChI=1S/C22H27ClFN5O4S/c23-18-6-5-16(19(24)9-18)11-26-21(30)20-4-2-8-29(20)22(31)17-3-1-7-27(14-17)34(32,33)28-12-15(10-25)13-28/h5-6,9,15,17,20H,1-4,7-8,11-14H2,(H,26,30)/t17-,20+/m0/s1
InChIKeyPLTQODRTHRVQQT-FXAWDEMLSA-N
XLogP1.50
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
(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-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
(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-[(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)-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-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-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169284127
N-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146133050
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (CID 138466684) is (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3F)C2)C1.
What is the InChIKey of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is PLTQODRTHRVQQT-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H27ClFN5O4S/c23-18-6-5-16(19(24)9-18)11-26-21(30)20-4-2-8-29(20)22(31)17-3-1-7-27(14-17)34(32,33)28-12-15(10-25)13-28/h5-6,9,15,17,20H,1-4,7-8,11-14H2,(H,26,30)/t17-,20+/m0/s1.
What are the key properties of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).