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

C31H32FN5O3 — CID 126623838

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

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 126623838) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 126623838
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12
• InChI: InChI=1S/C31H32FN5O3/c1-21(38)27-19-36(28-12-11-24(16-26(27)28)35-25-10-6-13-33-17-25)20-30(39)37-18-23(32)15-29(37)31(40)34-14-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-13,16-17,19,23,29,35H,5,9,14-15,18,20H2,1H3,(H,34,40)/t23-,29+/m1/s1
• InChIKey: CIMHHGOKPKEKPL-BTYSJIOQSA-N
• XLogP: 4.67
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-(3-phenylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (CID 126623838) is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)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-(3-phenylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is CIMHHGOKPKEKPL-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-21(38)27-19-36(28-12-11-24(16-26(27)28)35-25-10-6-13-33-17-25)20-30(39)37-18-23(32)15-29(37)31(40)34-14-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-13,16-17,19,23,29,35H,5,9,14-15,18,20H2,1H3,(H,34,40)/t23-,29+/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-(3-phenylpropyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.67, 10 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-(3-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).