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

C30H34FN3O2 — CID 165140036

IUPAC(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(Cc1ccccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)22-12-14-24(15-13-22)28(23-9-5-4-6-10-23)33-29(35)27-18-25(31)19-34(27)30(36)21(3)17-26-11-7-8-16-32-26/h4-16,20-21,25,27-28H,17-19H2,1-3H3,(H,33,35)/t21?,25-,27+,28+/m1/s1
InChIKeyXDGTWXAYDLHLRD-BTQJUUQWSA-N
MW487.62 g/mol
LogP5.23
Rot. Bonds8

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

(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140036) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140036
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(Cc1ccccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)22-12-14-24(15-13-22)28(23-9-5-4-6-10-23)33-29(35)27-18-25(31)19-34(27)30(36)21(3)17-26-11-7-8-16-32-26/h4-16,20-21,25,27-28H,17-19H2,1-3H3,(H,33,35)/t21?,25-,27+,28+/m1/s1
InChIKeyXDGTWXAYDLHLRD-BTQJUUQWSA-N
XLogP5.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-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)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140036) is (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(Cc1ccccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XDGTWXAYDLHLRD-BTQJUUQWSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-20(2)22-12-14-24(15-13-22)28(23-9-5-4-6-10-23)33-29(35)27-18-25(31)19-34(27)30(36)21(3)17-26-11-7-8-16-32-26/h4-16,20-21,25,27-28H,17-19H2,1-3H3,(H,33,35)/t21?,25-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).