4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

C35H34FN5O3 — CID 121249828

About 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (PubChem CID 121249828) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• PubChem CID: 121249828
• Molecular Formula: C35H34FN5O3
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.26
• IUPAC Name: 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)cc2F)cc1
• InChI: InChI=1S/C35H34FN5O3/c1-35(2,3)27-12-10-23(11-13-27)33(42)38-21-26-9-8-25(20-29(26)36)28-14-15-37-32-30(28)39-31(40-32)22-4-6-24(7-5-22)34(43)41-16-18-44-19-17-41/h4-15,20H,16-19,21H2,1-3H3,(H,38,42)(H,37,39,40)
• InChIKey: IJTKZFDJJSRDIH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (CID 121249828) is 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)cc2F)cc1.

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

The InChIKey is IJTKZFDJJSRDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-35(2,3)27-12-10-23(11-13-27)33(42)38-21-26-9-8-25(20-29(26)36)28-14-15-37-32-30(28)39-31(40-32)22-4-6-24(7-5-22)34(43)41-16-18-44-19-17-41/h4-15,20H,16-19,21H2,1-3H3,(H,38,42)(H,37,39,40).

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

4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide has a molecular weight of 591.69 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 121249828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).