2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide

C29H31ClFN7O3 — CID 171048713

About 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide

2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 171048713) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide
• PubChem CID: 171048713
• Molecular Formula: C29H31ClFN7O3
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide
• SMILES: N/C(=N\O)c1cc2nc(CC3CCC(Oc4nc(Cc5ccc(Cl)cc5)ncc4F)CC3)n(C[C@@H]3CCO3)c2cn1
• InChI: InChI=1S/C29H31ClFN7O3/c30-19-5-1-17(2-6-19)11-26-34-14-22(31)29(36-26)41-20-7-3-18(4-8-20)12-27-35-23-13-24(28(32)37-39)33-15-25(23)38(27)16-21-9-10-40-21/h1-2,5-6,13-15,18,20-21,39H,3-4,7-12,16H2,(H2,32,37)/t18?,20?,21-/m0/s1
• InChIKey: ZITATJMJJYKHBT-MNLRITNHSA-N
• XLogP: 4.67
• TPSA: 133.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide (CID 171048713) is 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide.

What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide is N/C(=N\O)c1cc2nc(CC3CCC(Oc4nc(Cc5ccc(Cl)cc5)ncc4F)CC3)n(C[C@@H]3CCO3)c2cn1.

What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The InChIKey is ZITATJMJJYKHBT-MNLRITNHSA-N. The full InChI is InChI=1S/C29H31ClFN7O3/c30-19-5-1-17(2-6-19)11-26-34-14-22(31)29(36-26)41-20-7-3-18(4-8-20)12-27-35-23-13-24(28(32)37-39)33-15-25(23)38(27)16-21-9-10-40-21/h1-2,5-6,13-15,18,20-21,39H,3-4,7-12,16H2,(H2,32,37)/t18?,20?,21-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide?

2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 580.06 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 171048713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).