tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate

C24H22FN5O4 — CID 121250009

About tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate (PubChem CID 121250009) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate
• PubChem CID: 121250009
• Molecular Formula: C24H22FN5O4
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.17
• IUPAC Name: tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2ccnc3nc(-c4cccc([N+](=O)[O-])c4)[nH]c23)cc1F
• InChI: InChI=1S/C24H22FN5O4/c1-24(2,3)34-23(31)27-13-16-8-7-14(12-19(16)25)18-9-10-26-22-20(18)28-21(29-22)15-5-4-6-17(11-15)30(32)33/h4-12H,13H2,1-3H3,(H,27,31)(H,26,28,29)
• InChIKey: KGGKJFBGBCYNIM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate (CID 121250009) is tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc3nc(-c4cccc([N+](=O)[O-])c4)[nH]c23)cc1F.

What is the InChIKey of tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate?

The InChIKey is KGGKJFBGBCYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-24(2,3)34-23(31)27-13-16-8-7-14(12-19(16)25)18-9-10-26-22-20(18)28-21(29-22)15-5-4-6-17(11-15)30(32)33/h4-12H,13H2,1-3H3,(H,27,31)(H,26,28,29).

What are the key properties of tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate?

tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate has a molecular weight of 463.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 121250009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).