tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate

C24H28FN5O6 — CID 165400606

About tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate (PubChem CID 165400606) has the molecular formula C24H28FN5O6 and a molecular weight of 501.52 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
• PubChem CID: 165400606
• Molecular Formula: C24H28FN5O6
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.20
• IUPAC Name: tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
• SMILES: COc1c(-c2ccn(C)n2)cc(CCOCc2nc(NC(=O)OC(C)(C)C)ccc2F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H28FN5O6/c1-24(2,3)36-23(31)27-21-7-6-17(25)19(26-21)14-35-11-9-15-12-16(18-8-10-29(4)28-18)22(34-5)20(13-15)30(32)33/h6-8,10,12-13H,9,11,14H2,1-5H3,(H,26,27,31)
• InChIKey: LAQBQMSBZOCDGY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate (CID 165400606) is tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate is COc1c(-c2ccn(C)n2)cc(CCOCc2nc(NC(=O)OC(C)(C)C)ccc2F)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate?

The InChIKey is LAQBQMSBZOCDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O6/c1-24(2,3)36-23(31)27-21-7-6-17(25)19(26-21)14-35-11-9-15-12-16(18-8-10-29(4)28-18)22(34-5)20(13-15)30(32)33/h6-8,10,12-13H,9,11,14H2,1-5H3,(H,26,27,31).

What are the key properties of tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate?

tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate has a molecular weight of 501.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 165400606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).