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

C29H32FN3O3 — CID 165138772

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide
SMILESCC(Oc1cccnc1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H32FN3O3/c1-19(2)21-11-13-23(14-12-21)27(22-8-5-4-6-9-22)32-28(34)26-16-24(30)18-33(26)29(35)20(3)36-25-10-7-15-31-17-25/h4-15,17,19-20,24,26-27H,16,18H2,1-3H3,(H,32,34)/t20?,24-,26+,27+/m1/s1
InChIKeyNTFKPTADVAKITQ-WKBUYWNLSA-N
MW489.59 g/mol
LogP4.82
Rot. Bonds8

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165138772) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide
PubChem CID165138772
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide
SMILESCC(Oc1cccnc1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H32FN3O3/c1-19(2)21-11-13-23(14-12-21)27(22-8-5-4-6-9-22)32-28(34)26-16-24(30)18-33(26)29(35)20(3)36-25-10-7-15-31-17-25/h4-15,17,19-20,24,26-27H,16,18H2,1-3H3,(H,32,34)/t20?,24-,26+,27+/m1/s1
InChIKeyNTFKPTADVAKITQ-WKBUYWNLSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)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-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide (CID 165138772) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide is CC(Oc1cccnc1)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-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is NTFKPTADVAKITQ-WKBUYWNLSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-19(2)21-11-13-23(14-12-21)27(22-8-5-4-6-9-22)32-28(34)26-16-24(30)18-33(26)29(35)20(3)36-25-10-7-15-31-17-25/h4-15,17,19-20,24,26-27H,16,18H2,1-3H3,(H,32,34)/t20?,24-,26+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).