2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate

C29H29F4N5O4 — CID 123939249

About 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate

2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 123939249) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 123939249
• Molecular Formula: C29H29F4N5O4
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CCC1CNC(C#COC(=O)NCC(F)(F)F)CO1
• InChI: InChI=1S/C29H29F4N5O4/c30-24-14-35-15-26(38-27(39)25(34)12-19-6-3-5-18-4-1-2-7-22(18)19)23(24)9-8-21-13-36-20(16-42-21)10-11-41-28(40)37-17-29(31,32)33/h1-7,14-15,20-21,25,36H,8-9,12-13,16-17,34H2,(H,37,40)(H,38,39)
• InChIKey: HCHCGTGYWIFDEH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 127.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate (CID 123939249) is 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate is NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CCC1CNC(C#COC(=O)NCC(F)(F)F)CO1.

What is the InChIKey of 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is HCHCGTGYWIFDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c30-24-14-35-15-26(38-27(39)25(34)12-19-6-3-5-18-4-1-2-7-22(18)19)23(24)9-8-21-13-36-20(16-42-21)10-11-41-28(40)37-17-29(31,32)33/h1-7,14-15,20-21,25,36H,8-9,12-13,16-17,34H2,(H,37,40)(H,38,39).

What are the key properties of 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate?

2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 587.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]ethynyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 123939249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).