(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide

C20H26FN3O3S — CID 59543838

IUPAC(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C20H26FN3O3S/c1-13(2)10-20(18(25)24-19(12-22)8-9-19)11-16(28(3,26)27)17(23-20)14-4-6-15(21)7-5-14/h4-7,13,16-17,23H,8-11H2,1-3H3,(H,24,25)/t16-,17+,20+/m0/s1
InChIKeyNUWKRRSZDVBNBH-SQGPQFPESA-N
MW407.51 g/mol
LogP2.23
Rot. Bonds6

About (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide

(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 59543838) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID59543838
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C20H26FN3O3S/c1-13(2)10-20(18(25)24-19(12-22)8-9-19)11-16(28(3,26)27)17(23-20)14-4-6-15(21)7-5-14/h4-7,13,16-17,23H,8-11H2,1-3H3,(H,24,25)/t16-,17+,20+/m0/s1
InChIKeyNUWKRRSZDVBNBH-SQGPQFPESA-N
XLogP2.23
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide (CID 59543838) is (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide is CC(C)C[C@]1(C(=O)NC2(C#N)CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1.
What is the InChIKey of (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is NUWKRRSZDVBNBH-SQGPQFPESA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-13(2)10-20(18(25)24-19(12-22)8-9-19)11-16(28(3,26)27)17(23-20)14-4-6-15(21)7-5-14/h4-7,13,16-17,23H,8-11H2,1-3H3,(H,24,25)/t16-,17+,20+/m0/s1.
What are the key properties of (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
(2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-N-(1-cyanocyclopropyl)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).