4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide

C28H33FN6O — CID 121249963

About 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide

4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 121249963) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 121249963
• Molecular Formula: C28H33FN6O
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.27
• IUPAC Name: 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)C5CCC(C(C)(C)C)CC5)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C28H33FN6O/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/h5-6,11-13,15-17,21H,7-10,14H2,1-4H3,(H,31,36)(H,30,33,34)
• InChIKey: UHPUEKMMMVHFPJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 88.49 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	488.61
LogP ≤ 5	5.63
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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide (CID 121249963) is 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide is Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)C5CCC(C(C)(C)C)CC5)c(F)c4)c3[nH]2)cn1.

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

The InChIKey is UHPUEKMMMVHFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/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/h5-6,11-13,15-17,21H,7-10,14H2,1-4H3,(H,31,36)(H,30,33,34).

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

4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.63, 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-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121249963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).