(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C32H34FN5O3 — CID 126623875

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C32H34FN5O3/c1-22(39)28-20-37(29-13-12-25(17-27(28)29)36-26-11-7-14-34-18-26)21-31(40)38-19-24(33)16-30(38)32(41)35-15-6-5-10-23-8-3-2-4-9-23/h2-4,7-9,11-14,17-18,20,24,30,36H,5-6,10,15-16,19,21H2,1H3,(H,35,41)/t24-,30+/m1/s1
InChIKeyGAEULYIDYILZEJ-HLADLETHSA-N
MW555.65 g/mol
LogP5.06
Rot. Bonds11

About (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 126623875) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID126623875
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C32H34FN5O3/c1-22(39)28-20-37(29-13-12-25(17-27(28)29)36-26-11-7-14-34-18-26)21-31(40)38-19-24(33)16-30(38)32(41)35-15-6-5-10-23-8-3-2-4-9-23/h2-4,7-9,11-14,17-18,20,24,30,36H,5-6,10,15-16,19,21H2,1H3,(H,35,41)/t24-,30+/m1/s1
InChIKeyGAEULYIDYILZEJ-HLADLETHSA-N
XLogP5.06
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)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

Related Compounds

Enzastaurin
CID 176167
LY-517717
CID 9939865
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
Fascaplysin
CID 73293
Indole-3-glyoxylamide, N-isopropyl-1-methyl-
CID 41501
Ro 31-8425
CID 2404
GR 94800
CID 5487475
1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
CID 16219401
N-(indol-3-ylglyoxylyl)benzylamine
CID 3149447
Fascaplysine
CID 73292
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2068180
Sar115740
CID 53316382

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 126623875) is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is GAEULYIDYILZEJ-HLADLETHSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-22(39)28-20-37(29-13-12-25(17-27(28)29)36-26-11-7-14-34-18-26)21-31(40)38-19-24(33)16-30(38)32(41)35-15-6-5-10-23-8-3-2-4-9-23/h2-4,7-9,11-14,17-18,20,24,30,36H,5-6,10,15-16,19,21H2,1H3,(H,35,41)/t24-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).