N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide

C17H21F2N3O2 — CID 100672674

IUPACN-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2N3O2/c1-21(7-2-6-20)17(24)5-8-22-11-13(23)10-16(22)12-3-4-14(18)15(19)9-12/h3-4,9,13,16,23H,2,5,7-8,10-11H2,1H3/t13-,16-/m1/s1
InChIKeyIPIAIUFEOPXADS-CZUORRHYSA-N
MW337.37 g/mol
LogP1.83
Rot. Bonds6

About N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide

N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide (PubChem CID 100672674) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
PubChem CID100672674
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC NameN-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2N3O2/c1-21(7-2-6-20)17(24)5-8-22-11-13(23)10-16(22)12-3-4-14(18)15(19)9-12/h3-4,9,13,16,23H,2,5,7-8,10-11H2,1H3/t13-,16-/m1/s1
InChIKeyIPIAIUFEOPXADS-CZUORRHYSA-N
XLogP1.83
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide (CID 100672674) is N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide is CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide?
The InChIKey is IPIAIUFEOPXADS-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-21(7-2-6-20)17(24)5-8-22-11-13(23)10-16(22)12-3-4-14(18)15(19)9-12/h3-4,9,13,16,23H,2,5,7-8,10-11H2,1H3/t13-,16-/m1/s1.
What are the key properties of N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide?
N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide has a molecular weight of 337.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 100672674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).