[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate

C31H35F4N5O4 — CID 123893559

About [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate

[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate (PubChem CID 123893559) has the molecular formula C31H35F4N5O4 and a molecular weight of 617.64 g/mol. Its IUPAC name is [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate.

Molecular Properties

• Compound Name: [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate
• PubChem CID: 123893559
• Molecular Formula: C31H35F4N5O4
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.26
• IUPAC Name: [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate
• SMILES: NC(C(=O)Nc1cncc(F)c1CCC1CNCC(COC(=O)NCCCF)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H35F4N5O4/c32-12-1-13-39-31(42)43-18-24-15-37-14-23(44-24)10-11-25-26(35)16-38-17-27(25)40-30(41)29(36)28(19-2-6-21(33)7-3-19)20-4-8-22(34)9-5-20/h2-9,16-17,23-24,28-29,37H,1,10-15,18,36H2,(H,39,42)(H,40,41)
• InChIKey: GURGCLPWKFSKCF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 127.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate?

The IUPAC name of [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate (CID 123893559) is [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate.

What is the SMILES notation for [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate?

The canonical SMILES for [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate is NC(C(=O)Nc1cncc(F)c1CCC1CNCC(COC(=O)NCCCF)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate?

The InChIKey is GURGCLPWKFSKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O4/c32-12-1-13-39-31(42)43-18-24-15-37-14-23(44-24)10-11-25-26(35)16-38-17-27(25)40-30(41)29(36)28(19-2-6-21(33)7-3-19)20-4-8-22(34)9-5-20/h2-9,16-17,23-24,28-29,37H,1,10-15,18,36H2,(H,39,42)(H,40,41).

What are the key properties of [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate?

[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate has a molecular weight of 617.64 g/mol, XLogP of 3.97, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 123893559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).