tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate

C33H30FN5O4 — CID 178147766

About tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 178147766) has the molecular formula C33H30FN5O4 and a molecular weight of 579.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 178147766
• Molecular Formula: C33H30FN5O4
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.23
• IUPAC Name: tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(-n3c(-c4c(F)cccc4[N+](=O)[O-])nc4ccc(-c5ccccc5)nc43)cc2)C1
• InChI: InChI=1S/C33H30FN5O4/c1-33(2,3)43-32(40)37-19-18-23(20-37)21-12-14-24(15-13-21)38-30-27(17-16-26(35-30)22-8-5-4-6-9-22)36-31(38)29-25(34)10-7-11-28(29)39(41)42/h4-17,23H,18-20H2,1-3H3
• InChIKey: JRRGGOMHZMLCBT-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 103.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate (CID 178147766) is tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-n3c(-c4c(F)cccc4[N+](=O)[O-])nc4ccc(-c5ccccc5)nc43)cc2)C1.

What is the InChIKey of tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is JRRGGOMHZMLCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O4/c1-33(2,3)43-32(40)37-19-18-23(20-37)21-12-14-24(15-13-21)38-30-27(17-16-26(35-30)22-8-5-4-6-9-22)36-31(38)29-25(34)10-7-11-28(29)39(41)42/h4-17,23H,18-20H2,1-3H3.

What are the key properties of tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-(2-fluoro-6-nitrophenyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178147766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).