(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid

C21H26FN3O5S — CID 157113043

IUPAC(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C21H26FN3O5S/c1-13(2)10-21(18(26)24-20(12-23)8-9-20)11-16(31(3,29)30)17(25(21)19(27)28)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,21+/m0/s1
InChIKeyAHBMQVMGIFFPFM-CSODHUTKSA-N
MW451.52 g/mol
LogP2.62
Rot. Bonds6

About (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid

(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid (PubChem CID 157113043) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
PubChem CID157113043
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C21H26FN3O5S/c1-13(2)10-21(18(26)24-20(12-23)8-9-20)11-16(31(3,29)30)17(25(21)19(27)28)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,21+/m0/s1
InChIKeyAHBMQVMGIFFPFM-CSODHUTKSA-N
XLogP2.62
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
CID 91169266
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
N-(1-cyanocyclopentyl)-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetamide
CID 51339474
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66771348
1-[[2-(4-fluorophenyl)-2-oxoethyl]amino]cyclopropane-1-carbonitrile
CID 122510744
1-cyano-N-[1-(4-fluorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80502263

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid (CID 157113043) is (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid is CC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O.
What is the InChIKey of (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is AHBMQVMGIFFPFM-CSODHUTKSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-13(2)10-21(18(26)24-20(12-23)8-9-20)11-16(31(3,29)30)17(25(21)19(27)28)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-11H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,21+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
(2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(1-cyanocyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 157113043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).