(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C33H37FN4O3 — CID 165140075

IUPAC(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C33H37FN4O3/c1-21(2)23-11-13-25(14-12-23)30(24-8-5-4-6-9-24)36-32(40)29-18-27(34)20-38(29)33(41)28-15-17-37(22(3)39)31(28)26-10-7-16-35-19-26/h4-14,16,19,21,27-31H,15,17-18,20H2,1-3H3,(H,36,40)/t27-,28-,29+,30+,31+/m1/s1
InChIKeyMLUIQZMIHDSTLG-YOGXEWEVSA-N
MW556.68 g/mol
LogP4.96
Rot. Bonds7

About (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140075) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140075
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C33H37FN4O3/c1-21(2)23-11-13-25(14-12-23)30(24-8-5-4-6-9-24)36-32(40)29-18-27(34)20-38(29)33(41)28-15-17-37(22(3)39)31(28)26-10-7-16-35-19-26/h4-14,16,19,21,27-31H,15,17-18,20H2,1-3H3,(H,36,40)/t27-,28-,29+,30+,31+/m1/s1
InChIKeyMLUIQZMIHDSTLG-YOGXEWEVSA-N
XLogP4.96
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140075) is (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@@H]1c1cccnc1.
What is the InChIKey of (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MLUIQZMIHDSTLG-YOGXEWEVSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-21(2)23-11-13-25(14-12-23)30(24-8-5-4-6-9-24)36-32(40)29-18-27(34)20-38(29)33(41)28-15-17-37(22(3)39)31(28)26-10-7-16-35-19-26/h4-14,16,19,21,27-31H,15,17-18,20H2,1-3H3,(H,36,40)/t27-,28-,29+,30+,31+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).