2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid

C29H24FN5O6S — CID 69279672

About 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid

2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid (PubChem CID 69279672) has the molecular formula C29H24FN5O6S and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid
• PubChem CID: 69279672
• Molecular Formula: C29H24FN5O6S
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.14
• IUPAC Name: 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid
• SMILES: COCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)NCCNC(=O)O)c2)c(C#N)c(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C29H24FN5O6S/c1-40-16-41-24-13-19(30)7-8-20(24)23-14-21(22(15-31)26(34-23)35-28(37)25-6-3-11-42-25)17-4-2-5-18(12-17)27(36)32-9-10-33-29(38)39/h2-8,11-14,33H,9-10,16H2,1H3,(H,32,36)(H,38,39)(H,34,35,37)
• InChIKey: IZOTTZLRSBHJFI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 162.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid?

The IUPAC name of 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid (CID 69279672) is 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid.

What is the SMILES notation for 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid?

The canonical SMILES for 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid is COCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)NCCNC(=O)O)c2)c(C#N)c(NC(=O)c2cccs2)n1.

What is the InChIKey of 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid?

The InChIKey is IZOTTZLRSBHJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O6S/c1-40-16-41-24-13-19(30)7-8-20(24)23-14-21(22(15-31)26(34-23)35-28(37)25-6-3-11-42-25)17-4-2-5-18(12-17)27(36)32-9-10-33-29(38)39/h2-8,11-14,33H,9-10,16H2,1H3,(H,32,36)(H,38,39)(H,34,35,37).

What are the key properties of 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid?

2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid has a molecular weight of 589.61 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 69279672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).