(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C24H29FN2O4S — CID 165140492

IUPAC(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C24H29FN2O4S/c1-16(2)17-9-11-19(12-10-17)23(18-7-5-4-6-8-18)26-24(29)21-13-20(25)14-27(21)22(28)15-32(3,30)31/h4-12,16,20-21,23H,13-15H2,1-3H3,(H,26,29)/t20-,21+,23+/m1/s1
InChIKeyFCWVLPXWVHQMPR-GIWBLDEGSA-N
MW460.57 g/mol
LogP3.00
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140492) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140492
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C24H29FN2O4S/c1-16(2)17-9-11-19(12-10-17)23(18-7-5-4-6-8-18)26-24(29)21-13-20(25)14-27(21)22(28)15-32(3,30)31/h4-12,16,20-21,23H,13-15H2,1-3H3,(H,26,29)/t20-,21+,23+/m1/s1
InChIKeyFCWVLPXWVHQMPR-GIWBLDEGSA-N
XLogP3.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097415
(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140180
4-fluoro-1-(2-imidazol-1-ylacetyl)-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139092
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507
4-fluoro-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140097
1-[2-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138658
(2S,4R)-4-fluoro-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188438
(2S,4R)-4-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138373
(2S,4R)-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139894
(2S,4R)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140363

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140492) is (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CS(C)(=O)=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FCWVLPXWVHQMPR-GIWBLDEGSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-16(2)17-9-11-19(12-10-17)23(18-7-5-4-6-8-18)26-24(29)21-13-20(25)14-27(21)22(28)15-32(3,30)31/h4-12,16,20-21,23H,13-15H2,1-3H3,(H,26,29)/t20-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).