4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

C35H34FN5O — CID 121250003

About 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (PubChem CID 121250003) has the molecular formula C35H34FN5O and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• PubChem CID: 121250003
• Molecular Formula: C35H34FN5O
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C6=CCNCC6)cc5)[nH]c34)cc2F)cc1
• InChI: InChI=1S/C35H34FN5O/c1-35(2,3)28-12-10-25(11-13-28)34(42)39-21-27-9-8-26(20-30(27)36)29-16-19-38-33-31(29)40-32(41-33)24-6-4-22(5-7-24)23-14-17-37-18-15-23/h4-14,16,19-20,37H,15,17-18,21H2,1-3H3,(H,39,42)(H,38,40,41)
• InChIKey: GXOOQBYTMWXRKR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (CID 121250003) is 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(C6=CCNCC6)cc5)[nH]c34)cc2F)cc1.

What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?

The InChIKey is GXOOQBYTMWXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O/c1-35(2,3)28-12-10-25(11-13-28)34(42)39-21-27-9-8-26(20-30(27)36)29-16-19-38-33-31(29)40-32(41-33)24-6-4-22(5-7-24)23-14-17-37-18-15-23/h4-14,16,19-20,37H,15,17-18,21H2,1-3H3,(H,39,42)(H,38,40,41).

What are the key properties of 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?

4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide has a molecular weight of 559.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[2-fluoro-4-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 121250003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).