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

C28H29FN6O — CID 166864836

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

4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (PubChem CID 166864836) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• PubChem CID: 166864836
• Molecular Formula: C28H29FN6O
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.24
• IUPAC Name: 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
• SMILES: CN1CC(c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)C=N1
• InChI: InChI=1S/C28H29FN6O/c1-28(2,3)21-9-7-17(8-10-21)27(36)31-14-19-6-5-18(13-23(19)29)22-11-12-30-26-24(22)33-25(34-26)20-15-32-35(4)16-20/h5-13,15,20H,14,16H2,1-4H3,(H,31,36)(H,30,33,34)
• InChIKey: RYFMVNXUXDOYHD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.01
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-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (CID 166864836) is 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-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-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is CN1CC(c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)C=N1.

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

The InChIKey is RYFMVNXUXDOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-28(2,3)21-9-7-17(8-10-21)27(36)31-14-19-6-5-18(13-23(19)29)22-11-12-30-26-24(22)33-25(34-26)20-15-32-35(4)16-20/h5-13,15,20H,14,16H2,1-4H3,(H,31,36)(H,30,33,34).

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

4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 5.01, 5 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-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 166864836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).