4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

C29H37FN6O3 — CID 56653074

About 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 56653074) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
• PubChem CID: 56653074
• Molecular Formula: C29H37FN6O3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.29
• IUPAC Name: 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
• SMILES: CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OC4CCN(C)CC4)cc32)CC1
• InChI: InChI=1S/C29H37FN6O3/c1-18(2)32-27(37)20-6-10-22(11-7-20)36-25-16-26(39-23-12-14-35(3)15-13-23)31-17-24(25)33-29(36)34-28(38)19-4-8-21(30)9-5-19/h4-5,8-9,16-18,20,22-23H,6-7,10-15H2,1-3H3,(H,32,37)(H,33,34,38)
• InChIKey: ITFWNLRGKPNMEC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (CID 56653074) is 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OC4CCN(C)CC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?

The InChIKey is ITFWNLRGKPNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-18(2)32-27(37)20-6-10-22(11-7-20)36-25-16-26(39-23-12-14-35(3)15-13-23)31-17-24(25)33-29(36)34-28(38)19-4-8-21(30)9-5-19/h4-5,8-9,16-18,20,22-23H,6-7,10-15H2,1-3H3,(H,32,37)(H,33,34,38).

What are the key properties of 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?

4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 536.65 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 56653074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).